N-(6-bromo-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)-3-(piperidin-1-yl)propanamide , CAS No.337481-88-6

CAS: 337481-88-6 Cat. No.: N958901 Peso molecular: 454.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)CCC(=O)NC2=C(C3=C(C=CC(=C3)Br)NC2=O)C4=CC=CC=C4
• IUPAC Name: N-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-piperidin-1-ylpropanamide
• InChIKey: DVYYOBRLSHFAOI-UHFFFAOYSA-N
• INCHI: 1S/C23H24BrN3O2/c24-17-9-10-19-18(15-17)21(16-7-3-1-4-8-16)22(23(29)25-19)26-20(28)11-14-27-12-5-2-6-13-27/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,25,29)(H,26,28)
• Peso molecular: 454.400

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 Beta amino acids and derivatives Haloquinolines Hydroquinolones Hydroquinolines N-arylamides Pyridinones Benzene and substituted derivatives Aryl bromides Piperidines Heteroaromatic compounds Trialkylamines Lactams Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Beta amino acid or derivatives - Dihydroquinolone - Haloquinoline - Dihydroquinoline - N-arylamide - Pyridinone - Benzenoid - Pyridine - Piperidine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Amine - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 454.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 453.105 Da
• Monoisotopic Mass: 453.105 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 638.000
• 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