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

• ChemBase ID: 194382
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H22N2O5/c1-4-5-6-7-18-16(21)14-15(20)10-8-12(23-2)13(24-3)9-11(10)19-17(14)22/h8-9H,4-7H2,1-3H3,(H,18,21)(H2,19,20,22)
• InChIKey: VYDGVWSXUCNVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250292
• PubChem CID: 54682424

CALCULATED PROPERTIES

• Acid pKa: 6.3104677
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2383175
• LogD (pH = 7.4): 0.1850178
• Log P: 1.3006971
• Molar Refractivity: 91.3657 cm^3
• Polarizability: 34.10396 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