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

• ChemBase ID: 190397
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H20N2O6/c1-22-10-9-15-16(11-22)19(27-2)21-20(28-12-29-21)18(15)17(24)8-5-13-3-6-14(7-4-13)23(25)26/h3-8H,9-12H2,1-2H3/b8-5+
• InChIKey: OYVBBIHXXRAYEQ-VMPITWQZSA-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-(4-nitrophenyl)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-(4-nitrophenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164246307
• PubChem CID: 5795796

CALCULATED PROPERTIES

• Acid pKa: 15.977588
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5611813
• LogD (pH = 7.4): 3.2547534
• Log P: 3.277157
• Molar Refractivity: 108.2841 cm^3
• Polarizability: 40.29385 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds