(2E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one

• ChemBase ID: 190400
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1n(ccc1)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1cccn1C
• InChI: InChI=1S/C20H22N2O4/c1-21-10-8-14-15(11-21)18(24-3)20-19(25-12-26-20)17(14)16(23)7-6-13-5-4-9-22(13)2/h4-7,9H,8,10-12H2,1-3H3/b7-6+
• InChIKey: LAQCMTRFWGAUTH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(1-methylpyrrol-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164246310
• PubChem CID: 5901022

CALCULATED PROPERTIES

• Acid pKa: 16.953728
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8449887
• LogD (pH = 7.4): 2.5383449
• Log P: 2.560734
• Molar Refractivity: 100.4924 cm^3
• Polarizability: 37.870163 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds