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

• ChemBase ID: 194582
• Molecular Formular: C14H16N2O6
• Molecular Mass: 308.28664
• Monoisotopic Mass: 308.10083624
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C14H16N2O6/c1-21-9-5-7-8(6-10(9)22-2)16-14(20)11(12(7)18)13(19)15-3-4-17/h5-6,17H,3-4H2,1-2H3,(H,15,19)(H2,16,18,20)
• InChIKey: FIPZVSKUXNGVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250492
• PubChem CID: 54682440

CALCULATED PROPERTIES

• Acid pKa: 6.067339
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2617813
• LogD (pH = 7.4): -2.4966528
• Log P: -1.1578726
• Molar Refractivity: 79.1834 cm^3
• Polarizability: 29.287983 Å^3
• Polar Surface Area: 117.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds