ContaminantDB: 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:19:09 UTC

Update Date

2016-11-09 01:23:08 UTC

Accession Number

CHEM044506

Identification

Common Name

3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁F₂N₃O₃

Average Molecular Mass

389.403 g/mol

Monoisotopic Mass

389.155 g/mol

CAS Registry Number

151213-15-9

IUPAC Name

1-cyclopropyl-6,8-difluoro-7-{octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-cyclopropyl-6,8-difluoro-7-{octahydropyrrolo[3,4-b]pyridin-6-yl}-4-oxoquinoline-3-carboxylic acid

SMILES

OC(=O)C1=CN(C2CC2)C2=C(F)C(N3CC4CCCNC4C3)=C(F)C=C2C1=O

InChI Identifier

InChI=1S/C20H21F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)

InChI Key

WEXQOLCYKFJAJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyrrolopyridine
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aryl halide
Aryl fluoride
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrolidine
Vinylogous amide
Amino acid or derivatives
Amino acid
Tertiary amine
Carboxylic acid derivative
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-0.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.98 m³·mol⁻¹	ChemAxon
Polarizability	38.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0009000000-5273f35b9c71d877c25b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-5009000000-cac740646a833f2403a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000y-9010000000-b854962a6d3928b55fef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-0009000000-e138123f3ccab57ce53f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0109000000-5710074a67f88f16cc80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0hvl-2039000000-3347669f648173b244e9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

483163

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo- (CHEM044506)

Structure for CHEM044506: 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-