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

• ChemBase ID: 225644
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(C(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C23H26N2O4/c1-15(2)25-14-19(17-7-5-6-8-18(17)23(25)27)22(26)24-12-11-16-9-10-20(28-3)21(13-16)29-4/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)
• InChIKey: WHMGHDWGHOVICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281554
• PubChem CID: 71753424

CALCULATED PROPERTIES

• Acid pKa: 15.104736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.926875
• LogD (pH = 7.4): 2.9269009
• Log P: 2.926901
• Molar Refractivity: 112.512 cm^3
• Polarizability: 42.825756 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds