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

• ChemBase ID: 225325
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2cn(CCC(C)C)c(=O)c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C24H28N2O5/c1-15(2)10-11-26-14-19(17-8-6-7-9-18(17)24(26)28)23(27)25-16-12-20(29-3)22(31-5)21(13-16)30-4/h6-9,12-15H,10-11H2,1-5H3,(H,25,27)
• InChIKey: NRJMVTHFAIVURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281235
• PubChem CID: 56763537

CALCULATED PROPERTIES

• Acid pKa: 13.514326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6111991
• LogD (pH = 7.4): 3.611199
• Log P: 3.6111991
• Molar Refractivity: 120.4208 cm^3
• Polarizability: 45.342453 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds