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

• ChemBase ID: 194370
• Molecular Formular: C16H22ClN3O6
• Molecular Mass: 387.81538
• Monoisotopic Mass: 387.11971312
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCNCCO.Cl
• Canonical SMILES: COc1cc2c(O)c(C(=O)NCCNCCO)c(=O)[nH]c2cc1OC.Cl
• InChI: InChI=1S/C16H21N3O6.ClH/c1-24-11-7-9-10(8-12(11)25-2)19-16(23)13(14(9)21)15(22)18-4-3-17-5-6-20;/h7-8,17,20H,3-6H2,1-2H3,(H,18,22)(H2,19,21,23);1H
• InChIKey: WVCVESQENHZLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250280
• PubChem CID: 54736686

CALCULATED PROPERTIES

• Acid pKa: 6.1807656
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.9622788
• LogD (pH = 7.4): -3.2931418
• Log P: -3.3006797
• Molar Refractivity: 91.9078 cm^3
• Polarizability: 34.466644 Å^3
• Polar Surface Area: 129.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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