8-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline , CAS No.340746-58-9

CAS: 340746-58-9 Cat. No.: C668750 Molecular Weight: 326.8 PubChem CID: 2858978

Synonyms

8-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline | 8-chloro-4-{3-nitrophenyl}-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline | CBMicro_008887 | Oprea1_401309 | Oprea1_403987 | BDBM191633 | SMSF0006711 | STK711497 | AKOS000508050 |

Storage

Room temperature

Specifications

Synonyms

8-chloro-4-(3-nitrophenyl)-3a, 4, 5, 9b-tetrahydro-3H-cyclopenta[c]quinoline | 8-chloro-4-{3-nitrophenyl}-3a, 4, 5, 9b-tetrahydro-3H-cyclopenta[c]quinoline | CBMicro_008887 | Oprea1_401309 | Oprea1_403987 | BDBM191633 | SMSF0006711 | STK711497 | AKOS000508050 |

Storage

Room temperature

Product Properties

• ALogP: 4.8

Names and Identifiers

• Canonical Smiles: C1C=CC2C1C(NC3=C2C=C(C=C3)Cl)C4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: 8-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• InChIKey: QTCBVCMEJTUCSW-UHFFFAOYSA-N
• INCHI: 1S/C18H15ClN2O2/c19-12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(22)23/h1-5,7-10,14-15,18,20H,6H2
• Isomeric SMILES: C1C=CC2C1C(NC3=C2C=C(C=C3)Cl)C4=CC(=CC=C4)[N+](=O)[O-]
• PubChem CID: 2858978
• Molecular Weight: 326.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Hydroquinolines Nitrobenzenes Nitroaromatic compounds Secondary alkylarylamines Aralkylamines Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Tetrahydroquinoline - Nitrobenzene - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic zwitterion - Organochloride - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HPN Tchem Serine protease hepsin (1 Activities)

Discover Target: HPN

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Trypsin (394 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 326.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 326.082 Da
• Monoisotopic Mass: 326.082 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 492.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1