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

• ChemBase ID: 194440
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H17N3O5/c1-25-13-7-11-12(8-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-3-5-19-6-4-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24)
• InChIKey: WMJGTZQTPKGMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250350
• PubChem CID: 54682430

CALCULATED PROPERTIES

• Acid pKa: 6.074469
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.18689233
• LogD (pH = 7.4): -1.3424658
• Log P: -0.2926651
• Molar Refractivity: 95.3468 cm^3
• Polarizability: 35.44023 Å^3
• Polar Surface Area: 109.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds