pipamperone (CHEM042794)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:13:28 UTC
Update Date2016-11-09 01:22:48 UTC
Accession NumberCHEM042794
Identification
Common Namepipamperone
ClassSmall Molecule
DescriptionAn aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Bis[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propaneChEBI
PiperaquinolineChEBI
1,3-Bis(4-(7'-chloro-4'-quinoline)-1-piperazine)MeSH
1,3-Bis(1-(7-chloro-4'-quinolyl)-4'-piperazinyl)propaneMeSH
Chemical FormulaC29H32Cl2N6
Average Molecular Mass535.520 g/mol
Monoisotopic Mass534.207 g/mol
CAS Registry Number911061-10-4
IUPAC Name7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline
Traditional Namepiperaquine
SMILESClC1=CC2=C(C=C1)C(=CC=N2)N1CCN(CCCN2CCN(CC2)C2=CC=NC3=C2C=CC(Cl)=C3)CC1
InChI IdentifierInChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2
InChI KeyUCRHFBCYFMIWHC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPyridinylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Pyridinylpiperazine
  • Aminoquinoline
  • 4-aminoquinoline
  • Haloquinoline
  • Chloroquinoline
  • Quinoline
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Aminopyridine
  • N-alkylpiperazine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP5.53ALOGPS
logP5.27ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)8.47ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.74 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity153.42 m³·mol⁻¹ChemAxon
Polarizability59.56 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-40d0298556f035a4963aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0061090000-ecdf8ed3a4dfb8517191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kn-1392010000-3bc550beefebd13e0721Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-5e72099d2aeaf91b81bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000090000-5574c2a1d5df4f47b36eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-2292130000-af9efeea5070f4f58871Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0256572
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPiperaquine
Chemspider ID109031
ChEBI ID91231
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15610051
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18378269
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19773652
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21914092
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22515619
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25221689
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25748707
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25975936
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26695060
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26821381