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

• ChemBase ID: 222670
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N2O4/c1-27-13-12-19-20(14-27)22(29-2)24-23(30-15-31-24)21(19)26-25(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,26,28)
• InChIKey: GEGMCGWXWZZODT-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}-4-phenylbenzamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-phenylbenzamide

Database IDs

• PubChem SID: 164278580
• PubChem CID: 39378367

CALCULATED PROPERTIES

• Acid pKa: 10.488775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9273658
• LogD (pH = 7.4): 4.0784745
• Log P: 4.1592035
• Molar Refractivity: 120.8101 cm^3
• Polarizability: 46.954815 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds