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

• ChemBase ID: 225338
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NCCc1ccccc1)cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1cc(C(=O)NCCc2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H26N2O5/c1-32-23-15-19(16-24(33-2)25(23)34-3)29-17-22(20-11-7-8-12-21(20)27(29)31)26(30)28-14-13-18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3,(H,28,30)
• InChIKey: YRWGGEFWPYDWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281248
• PubChem CID: 56763549

CALCULATED PROPERTIES

• Acid pKa: 14.798334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.653794
• LogD (pH = 7.4): 3.6538053
• Log P: 3.6538055
• Molar Refractivity: 129.5854 cm^3
• Polarizability: 49.593884 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