N-[3-(dimethylamino)propyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 194177
• Molecular Formular: C17H24ClN3O5
• Molecular Mass: 385.84256
• Monoisotopic Mass: 385.14044856
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCCN(C)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCCN(C)C.Cl
• InChI: InChI=1S/C17H23N3O5.ClH/c1-20(2)7-5-6-18-16(22)14-15(21)10-8-12(24-3)13(25-4)9-11(10)19-17(14)23;/h8-9H,5-7H2,1-4H3,(H,18,22)(H2,19,21,23);1H
• InChIKey: SITSMBVZRFUMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250087
• PubChem CID: 54736684

CALCULATED PROPERTIES

• Acid pKa: 6.3301315
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1818328
• LogD (pH = 7.4): -2.4115355
• Log P: -2.399614
• Molar Refractivity: 95.7756 cm^3
• Polarizability: 35.633457 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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