4-hydroxy-6,7-dimethoxy-N-nonyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 193894
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCCCCCC
• Canonical SMILES: CCCCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H30N2O5/c1-4-5-6-7-8-9-10-11-22-20(25)18-19(24)14-12-16(27-2)17(28-3)13-15(14)23-21(18)26/h12-13H,4-11H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: JZNSQUHXSKNYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249804
• PubChem CID: 54682403

CALCULATED PROPERTIES

• Acid pKa: 6.2505927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0080886
• LogD (pH = 7.4): 1.9087921
• Log P: 3.0789719
• Molar Refractivity: 109.7697 cm^3
• Polarizability: 41.44248 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds