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

• ChemBase ID: 194588
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCC(C)C
• InChI: InChI=1S/C16H20N2O5/c1-8(2)7-17-15(20)13-14(19)9-5-11(22-3)12(23-4)6-10(9)18-16(13)21/h5-6,8H,7H2,1-4H3,(H,17,20)(H2,18,19,21)
• InChIKey: RFYGNDVQIGPQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250498
• PubChem CID: 54682441

CALCULATED PROPERTIES

• Acid pKa: 6.254844
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7062824
• LogD (pH = 7.4): -0.38976908
• Log P: 0.77653265
• Molar Refractivity: 86.6353 cm^3
• Polarizability: 32.27225 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds