2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 216444
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c12C(CC(=O)c3cnccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cccnc2)C)cc2c1OCO2
• InChI: InChI=1S/C19H20N2O4/c1-21-7-5-12-8-16-18(25-11-24-16)19(23-2)17(12)14(21)9-15(22)13-4-3-6-20-10-13/h3-4,6,8,10,14H,5,7,9,11H2,1-2H3
• InChIKey: BNFFMDQVYXJISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(pyridin-3-yl)ethanone

Database IDs

• PubChem SID: 164272354
• PubChem CID: 16406779

CALCULATED PROPERTIES

• Acid pKa: 14.844599
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5667422
• LogD (pH = 7.4): 1.6629777
• Log P: 1.731423
• Molar Refractivity: 92.2548 cm^3
• Polarizability: 35.83614 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds