4-hydroxy-6,7-dimethoxy-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 193912
• Molecular Formular: C18H24ClN3O5
• Molecular Mass: 397.85326
• Monoisotopic Mass: 397.14044856
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN1CCCC1.Cl
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCN1CCCC1.Cl
• InChI: InChI=1S/C18H23N3O5.ClH/c1-25-13-9-11-12(10-14(13)26-2)20-18(24)15(16(11)22)17(23)19-5-8-21-6-3-4-7-21;/h9-10H,3-8H2,1-2H3,(H,19,23)(H2,20,22,24);1H
• InChIKey: IUIGBGXMCDTGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6,7-dimethoxy-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: 4-hydroxy-6,7-dimethoxy-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1H-quinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164249822
• PubChem CID: 54736681

CALCULATED PROPERTIES

• Acid pKa: 6.304195
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.677142
• LogD (pH = 7.4): -1.9217414
• Log P: -1.9507631
• Molar Refractivity: 98.4512 cm^3
• Polarizability: 36.74951 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds