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

• ChemBase ID: 194193
• Molecular Formular: C16H22ClN3O5
• Molecular Mass: 371.81598
• Monoisotopic Mass: 371.1247985
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCCN(C)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCCN(C)C.Cl
• InChI: InChI=1S/C16H21N3O5.ClH/c1-19(2)6-5-17-15(21)13-14(20)9-7-11(23-3)12(24-4)8-10(9)18-16(13)22;/h7-8H,5-6H2,1-4H3,(H,17,21)(H2,18,20,22);1H
• InChIKey: BOHXEJNDJFPKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250103
• PubChem CID: 54736685

CALCULATED PROPERTIES

• Acid pKa: 6.274848
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0615435
• LogD (pH = 7.4): -2.3277874
• Log P: -2.353176
• Molar Refractivity: 90.9102 cm^3
• Polarizability: 33.80173 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