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

• ChemBase ID: 190992
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)NC(=O)C=C
• Canonical SMILES: C=CC(=O)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C15H18N2O4/c1-4-11(18)16-15-12-9(5-6-17(15)2)7-10-13(14(12)19-3)21-8-20-10/h4,7,15H,1,5-6,8H2,2-3H3,(H,16,18)
• InChIKey: MWKSRXOYKOAOPZ-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-5-yl}prop-2-enamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-enamide

Database IDs

• PubChem SID: 164246902
• PubChem CID: 3834477

CALCULATED PROPERTIES

• Acid pKa: 12.473329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3424503
• LogD (pH = 7.4): 1.5212927
• Log P: 1.5241271
• Molar Refractivity: 76.9193 cm^3
• Polarizability: 29.909891 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds