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

• ChemBase ID: 194637
• Molecular Formular: C22H24N2O7
• Molecular Mass: 428.43516
• Monoisotopic Mass: 428.15835112
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O7/c1-28-15-6-5-12(9-16(15)29-2)7-8-23-21(26)19-20(25)13-10-17(30-3)18(31-4)11-14(13)24-22(19)27/h5-6,9-11H,7-8H2,1-4H3,(H,23,26)(H2,24,25,27)
• InChIKey: SLVPWEZOVOGEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250547
• PubChem CID: 54682443

CALCULATED PROPERTIES

• Acid pKa: 6.009708
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1131976
• LogD (pH = 7.4): -0.1620885
• Log P: 1.2300212
• Molar Refractivity: 115.1851 cm^3
• Polarizability: 43.226227 Å^3
• Polar Surface Area: 115.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds