3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one , CAS No.370588-23-1

CAS: 370588-23-1 Cat. No.: T1002275 Molecular Weight: 321.42 PubChem CID: 2997918

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2C3=C(NN=C3NC4=C2C(=O)CC(C4)(C)C)C
• IUPAC Name: 3,7,7-trimethyl-4-(4-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
• InChIKey: GQFUYSHWMLTFPZ-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O/c1-11-5-7-13(8-6-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
• Isomeric SMILES: CC1=CC=C(C=C1)C2C3=C(NN=C3NC4=C2C(=O)CC(C4)(C)C)C
• PubChem CID: 2997918
• Molecular Weight: 321.42

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: Toluenes Cyclohexenones Imidolactams Pyrazolines Amidrazones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Amidines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Cyclohexenone - Toluene - Monocyclic benzene moiety - Benzenoid - Imidolactam - Pyrazoline - Carboxylic acid amidrazone - Ketone - Azacycle - Amidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 321.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 321.184 Da
• Monoisotopic Mass: 321.184 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 559.000
• 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