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

• ChemBase ID: 194224
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H18N2O6/c1-22-10-6-8-9(7-11(10)23-2)17-15(21)12(13(8)19)14(20)16-4-3-5-18/h6-7,18H,3-5H2,1-2H3,(H,16,20)(H2,17,19,21)
• InChIKey: VKZPLMVUWJOOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250134
• PubChem CID: 54682415

CALCULATED PROPERTIES

• Acid pKa: 6.134302
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.18842
• LogD (pH = 7.4): -2.3748574
• Log P: -1.0979128
• Molar Refractivity: 84.0488 cm^3
• Polarizability: 31.111708 Å^3
• Polar Surface Area: 117.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds