N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

• ChemBase ID: 225253
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(CC)c3c(c2=O)cc2c(c3)OCO2)ccc1OC
• InChI: InChI=1S/C23H24N2O6/c1-4-25-12-16(22(26)15-10-20-21(11-17(15)25)31-13-30-20)23(27)24-8-7-14-5-6-18(28-2)19(9-14)29-3/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,24,27)
• InChIKey: OWOIFZSKQWPQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

Database IDs

• PubChem SID: 164281163
• PubChem CID: 56723791

CALCULATED PROPERTIES

• Acid pKa: 14.597453
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.467671
• LogD (pH = 7.4): 2.467672
• Log P: 2.467672
• Molar Refractivity: 114.8562 cm^3
• Polarizability: 43.616863 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds