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

• ChemBase ID: 194446
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-27-16-11-14-15(12-17(16)28-2)23-21(26)18(19(14)24)20(25)22-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: DMFMOJHTULMMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250356
• PubChem CID: 54682432

CALCULATED PROPERTIES

• Acid pKa: 6.2402835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9174815
• LogD (pH = 7.4): 0.8103318
• Log P: 1.9899324
• Molar Refractivity: 106.8597 cm^3
• Polarizability: 39.983616 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds