6-chloro-4-phenyl-3-(piperidin-1-ylmethyl)quinolin-2(1H)-one , CAS No.50494-77-4

CAS: 50494-77-4 Cat. No.: C1285485 Molecular Weight: 352.9

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4
• IUPAC Name: 6-chloro-4-phenyl-3-(piperidin-1-ylmethyl)-1H-quinolin-2-one
• InChIKey: PHGKTXOIVHVYHO-UHFFFAOYSA-N
• INCHI: 1S/C21H21ClN2O/c22-16-9-10-19-17(13-16)20(15-7-3-1-4-8-15)18(21(25)23-19)14-24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,23,25)
• Molecular Weight: 352.9

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: Phenylpyridines Chloroquinolines Hydroquinolones Hydroquinolines Aralkylamines Pyridinones Piperidines Aryl chlorides Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Haloquinoline - Dihydroquinolone - Chloroquinoline - Dihydroquinoline - Aralkylamine - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Pyridine - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 352.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 352.134 Da
• Monoisotopic Mass: 352.134 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 520.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1