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

• ChemBase ID: 189998
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(c(c(cc1)OC)OC)OC)CCN(C2)C
• Canonical SMILES: COc1c(OC)ccc(c1OC)/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C24H27NO7/c1-25-11-10-15-16(12-25)21(29-4)24-23(31-13-32-24)19(15)17(26)8-6-14-7-9-18(27-2)22(30-5)20(14)28-3/h6-9H,10-13H2,1-5H3/b8-6+
• InChIKey: JQPGHQSRTBHREC-SOFGYWHQSA-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-(2,3,4-trimethoxyphenyl)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-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164245908
• PubChem CID: 6143707

CALCULATED PROPERTIES

• Acid pKa: 15.975071
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.148218
• LogD (pH = 7.4): 2.8417575
• Log P: 2.8641589
• Molar Refractivity: 120.349 cm^3
• Polarizability: 45.982487 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds