(2E)-1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 215544
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H29NO6/c1-15-18-14-20(28-3)19(27-2)13-17(18)9-10-25(15)23(26)8-7-16-11-21(29-4)24(31-6)22(12-16)30-5/h7-8,11-15H,9-10H2,1-6H3/b8-7+
• InChIKey: GWIGPCOQOMVZJF-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164271454
• PubChem CID: 16406120

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.169029
• LogD (pH = 7.4): 3.1690755
• Log P: 3.1690762
• Molar Refractivity: 119.3325 cm^3
• Polarizability: 45.71861 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds