N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-phenylethyl)benzamide

• ChemBase ID: 222238
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1c(CCc2ccccc2)cccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccccc1CCc1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-29-15-14-21-22(16-29)24(31-2)26-25(32-17-33-26)23(21)28-27(30)20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,28,30)
• InChIKey: IHCOMFAVWBMAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-phenylethyl)benzamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-phenylethyl)benzamide

Database IDs

• PubChem SID: 164278148
• PubChem CID: 39377835

CALCULATED PROPERTIES

• Acid pKa: 10.571288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8165352
• LogD (pH = 7.4): 4.96769
• Log P: 5.048341
• Molar Refractivity: 130.0121 cm^3
• Polarizability: 49.125034 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds