1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-3-carboxylic acid , CAS No.669754-82-9

CAS: 669754-82-9 Cat. No.: C1032470 PubChem CID: 4008899

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC(CN(C1)C2=C(C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4)C(=O)O
• IUPAC Name: 1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)piperidine-3-carboxylic acid
• InChIKey: YQLAWVGHSFFDCG-UHFFFAOYSA-N
• INCHI: 1S/C21H19ClN2O3/c22-15-8-9-17-16(11-15)18(13-5-2-1-3-6-13)19(20(25)23-17)24-10-4-7-14(12-24)21(26)27/h1-3,5-6,8-9,11,14H,4,7,10,12H2,(H,23,25)(H,26,27)
• Isómeros SMILES: C1CC(CN(C1)C2=C(C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4)C(=O)O
• PubChem CID: 4008899

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Aminoquinolines and derivatives Hydroquinolones Chloroquinolines Hydroquinolines Piperidinecarboxylic acids Dialkylarylamines Pyridinones Aminopyridines and derivatives Aryl chlorides Benzene and substituted derivatives Heteroaromatic compounds Lactams Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Aminoquinoline - Haloquinoline - Dihydroquinolone - Chloroquinoline - Dihydroquinoline - Piperidinecarboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Pyridinone - Benzenoid - Aryl chloride - Pyridine - Piperidine - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organochloride - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxygen compound - Organic oxide - Organohalogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 382.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 382.108 Da
• Monoisotopic Mass: 382.108 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 629.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1