4-hydroxy-1-(3-methylbutyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 183606
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CCC(C)C)C(=O)N[C@H](c1ccccc1)C
• Canonical SMILES: CC(CCn1c(=O)c(C(=O)N[C@H](c2ccccc2)C)c(c2c1cccc2)O)C
• InChI: InChI=1S/C23H26N2O3/c1-15(2)13-14-25-19-12-8-7-11-18(19)21(26)20(23(25)28)22(27)24-16(3)17-9-5-4-6-10-17/h4-12,15-16,26H,13-14H2,1-3H3,(H,24,27)/t16-/m0/s1
• InChIKey: HKOQWHZMXYQFRZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(3-methylbutyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-1-(3-methylbutyl)-2-oxo-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide

Database IDs

• PubChem SID: 164239516
• PubChem CID: 54686539

CALCULATED PROPERTIES

• Acid pKa: 6.586945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.429485
• LogD (pH = 7.4): 2.59258
• Log P: 3.4636042
• Molar Refractivity: 110.5342 cm^3
• Polarizability: 42.293316 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds