N-(4-carbamoylphenyl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225432
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: CC(CCn1cc(C(=O)Nc2ccc(cc2)C(=O)N)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-14(2)11-12-25-13-19(17-5-3-4-6-18(17)22(25)28)21(27)24-16-9-7-15(8-10-16)20(23)26/h3-10,13-14H,11-12H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: HUQIZTPGGGJCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamoylphenyl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(4-carbamoylphenyl)-2-(3-methylbutyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281342
• PubChem CID: 56763633

CALCULATED PROPERTIES

• Acid pKa: 13.208845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.934853
• LogD (pH = 7.4): 2.9348528
• Log P: 2.9348533
• Molar Refractivity: 110.1096 cm^3
• Polarizability: 40.610287 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds