N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225408
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2ccc(c(c2)OC)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H26N2O5/c1-28-13-12-25-15-19(17-6-4-5-7-18(17)23(25)27)22(26)24-11-10-16-8-9-20(29-2)21(14-16)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,26)
• InChIKey: STEUEUCNHIKIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyethyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281318
• PubChem CID: 56763611

CALCULATED PROPERTIES

• Acid pKa: 15.037529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1065166
• LogD (pH = 7.4): 2.1065423
• Log P: 2.1065428
• Molar Refractivity: 114.3881 cm^3
• Polarizability: 43.5294 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds