| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:50:58 UTC |
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| Update Date | 2016-11-09 01:23:26 UTC |
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| Accession Number | CHEM045953 |
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| Identification |
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| Common Name | Quinupramine |
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| Class | Small Molecule |
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| Description | Quinupramine has been approved in France under the brand name Kinupril, as an antidepressant [A175003]. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Quinupramine, L-(+)-tartrate | MeSH | | Quinupramine monohydrochloride | MeSH |
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| Chemical Formula | C21H24N2 |
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| Average Molecular Mass | 304.437 g/mol |
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| Monoisotopic Mass | 304.194 g/mol |
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| CAS Registry Number | 31721-17-2 |
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| IUPAC Name | 2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene |
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| Traditional Name | 2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene |
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| SMILES | C1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2 |
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| InChI Key | JCBQCKFFSPGEDY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzazepines |
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| Sub Class | Dibenzazepines |
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| Direct Parent | Dibenzazepines |
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| Alternative Parents | |
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| Substituents | - Dibenzazepine
- Alkyldiarylamine
- Tertiary aliphatic/aromatic amine
- Quinuclidine
- Azepine
- 3-aminopiperidine
- Benzenoid
- Piperidine
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Hydrocarbon derivative
- Amine
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0005-1920000000-76c0670147645e18adfb | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-01913dc1f540607b6dbf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0309000000-28f44808a4e860f268bf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bvi-0930000000-2d1324dae24b6792480a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0309000000-32444e08fc9b8ff6731f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0901000000-4a6bce81135be97af9a0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0900000000-331b1d39fb83ad34edb2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB13246 |
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| HMDB ID | HMDB0257058 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Quinupramine |
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| Chemspider ID | 84098 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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