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

• ChemBase ID: 222228
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O4/c1-21-9-8-13-14(10-21)16(23-2)18-17(24-11-25-18)15(13)20-19(22)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,20,22)
• InChIKey: NKKIAJKOQULBEJ-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}benzamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

Database IDs

• PubChem SID: 164278138
• PubChem CID: 39377822

CALCULATED PROPERTIES

• Acid pKa: 10.492533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.28014
• LogD (pH = 7.4): 2.4312527
• Log P: 2.5119781
• Molar Refractivity: 95.6739 cm^3
• Polarizability: 36.009415 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds