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

• ChemBase ID: 181745
• Molecular Formular: C25H25NO3
• Molecular Mass: 387.4709
• Monoisotopic Mass: 387.18344367
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H25NO3/c1-28-22-15-20-13-14-26(17-21(20)16-23(22)29-2)25(27)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16,24H,13-14,17H2,1-2H3
• InChIKey: NVOWLFKGNKNVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237655
• PubChem CID: 3778205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.377213
• LogD (pH = 7.4): 4.377213
• Log P: 4.377213
• Molar Refractivity: 114.4993 cm^3
• Polarizability: 44.243988 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds