4-hydroxy-6,7-dimethoxy-N-(3-methylbutyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 194405
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCC(C)C
• InChI: InChI=1S/C17H22N2O5/c1-9(2)5-6-18-16(21)14-15(20)10-7-12(23-3)13(24-4)8-11(10)19-17(14)22/h7-9H,5-6H2,1-4H3,(H,18,21)(H2,19,20,22)
• InChIKey: YOJBRTLILRVESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6,7-dimethoxy-N-(3-methylbutyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-6,7-dimethoxy-N-(3-methylbutyl)-2-oxo-1H-quinoline-3-carboxamide

Database IDs

• PubChem SID: 164250315
• PubChem CID: 54682429

CALCULATED PROPERTIES

• Acid pKa: 6.31046
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0807669
• LogD (pH = 7.4): 0.027461449
• Log P: 1.1431476
• Molar Refractivity: 91.3133 cm^3
• Polarizability: 34.10396 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds