N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 194322
• Molecular Formular: C21H22N2O7
• Molecular Mass: 414.40858
• Monoisotopic Mass: 414.14270105
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H22N2O7/c1-27-14-6-5-11(7-15(14)28-2)10-22-20(25)18-19(24)12-8-16(29-3)17(30-4)9-13(12)23-21(18)26/h5-9H,10H2,1-4H3,(H,22,25)(H2,23,24,26)
• InChIKey: XBDMOTHFJHPUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250232
• PubChem CID: 54682420

CALCULATED PROPERTIES

• Acid pKa: 5.8938084
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.79430425
• LogD (pH = 7.4): -0.55801266
• Log P: 0.94136006
• Molar Refractivity: 110.4301 cm^3
• Polarizability: 41.392704 Å^3
• Polar Surface Area: 115.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds