N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225335
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cn(CCC(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C24H28N2O4/c1-16(2)11-12-26-15-20(18-7-5-6-8-19(18)24(26)28)23(27)25-14-17-9-10-21(29-3)22(13-17)30-4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,25,27)
• InChIKey: YRDZKNCKZVGHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281245
• PubChem CID: 56763546

CALCULATED PROPERTIES

• Acid pKa: 14.983364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.475761
• LogD (pH = 7.4): 3.475775
• Log P: 3.4757752
• Molar Refractivity: 117.0118 cm^3
• Polarizability: 44.66438 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds