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

• ChemBase ID: 194404
• Molecular Formular: C18H26ClN3O5
• Molecular Mass: 399.86914
• Monoisotopic Mass: 399.15609863
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC)CC.Cl
• InChI: InChI=1S/C18H25N3O5.ClH/c1-5-21(6-2)8-7-19-17(23)15-16(22)11-9-13(25-3)14(26-4)10-12(11)20-18(15)24;/h9-10H,5-8H2,1-4H3,(H,19,23)(H2,20,22,24);1H
• InChIKey: PPBOVDCFMBZSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250314
• PubChem CID: 54686772

CALCULATED PROPERTIES

• Acid pKa: 6.376884
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5260742
• LogD (pH = 7.4): -1.7227414
• Log P: -1.7184589
• Molar Refractivity: 100.4074 cm^3
• Polarizability: 37.466446 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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