1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3,3-diphenylprop-2-en-1-one

• ChemBase ID: 182200
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: C(=C(\c1ccccc1)/c1ccccc1)/C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)/C=C(/c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C26H25NO3/c1-29-24-15-21-13-14-27(18-22(21)16-25(24)30-2)26(28)17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15-17H,13-14,18H2,1-2H3
• InChIKey: JPHCMLBPGCPPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3,3-diphenylprop-2-en-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-diphenylprop-2-en-1-one

Database IDs

• PubChem SID: 164238110
• PubChem CID: 3773005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.658683
• LogD (pH = 7.4): 4.658713
• Log P: 4.6587133
• Molar Refractivity: 129.0768 cm^3
• Polarizability: 45.92107 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds