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

• ChemBase ID: 187912
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)CC2N(C)CCc3c2c(OC)c2c(c3)OCO2)ccc1OC
• InChI: InChI=1S/C24H27NO6/c1-25-10-9-16-12-21-23(31-14-30-21)24(29-4)22(16)18(25)13-17(26)7-5-15-6-8-19(27-2)20(11-15)28-3/h5-8,11-12,18H,9-10,13-14H2,1-4H3/b7-5+
• InChIKey: WYNCIRMCPKRBFJ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243822
• PubChem CID: 5797345

CALCULATED PROPERTIES

• Acid pKa: 18.372435
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1269484
• LogD (pH = 7.4): 3.4420335
• Log P: 3.5685713
• Molar Refractivity: 117.4883 cm^3
• Polarizability: 45.302082 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds