1-oxo-N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225328
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c1(cn(c(=O)c2c1cccc2)c1cc(c(c(c1)OC)OC)OC)C(=O)NC(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1cc(C(=O)NC(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N2O5/c1-13(2)23-21(25)17-12-24(22(26)16-9-7-6-8-15(16)17)14-10-18(27-3)20(29-5)19(11-14)28-4/h6-13H,1-5H3,(H,23,25)
• InChIKey: ZUSACTXFLUZTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281238
• PubChem CID: 56763540

CALCULATED PROPERTIES

• Acid pKa: 14.591764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4140358
• LogD (pH = 7.4): 2.414054
• Log P: 2.4140542
• Molar Refractivity: 109.3852 cm^3
• Polarizability: 41.854088 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds