3,7,7-trimethyl-4-phenyl-1,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one , CAS No.439095-16-6

CAS: 439095-16-6 Cat. No.: T1048218 Peso molecular: 307.4 PubChem CID: 2763819

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C2C(C3=C(CC(CC3=O)(C)C)NC2=NN1)C4=CC=CC=C4
• IUPAC Name: 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
• InChIKey: FFFWFAUFYUNHEL-UHFFFAOYSA-N
• INCHI: 1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)
• Isómeros SMILES: CC1=C2C(C3=C(CC(CC3=O)(C)C)NC2=NN1)C4=CC=CC=C4
• PubChem CID: 2763819
• Peso molecular: 307.4

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: Cyclohexenones Imidolactams Benzene and substituted derivatives Pyrazolines Amidrazones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Amidines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Cyclohexenone - Monocyclic benzene moiety - Benzenoid - Imidolactam - Pyrazoline - Carboxylic acid amidrazone - Ketone - Propargyl-type 1,3-dipolar organic compound - Amidine - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 307.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 307.168 Da
• Monoisotopic Mass: 307.168 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 533.000
• 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