1-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2,2-diphenylethan-1-one

• ChemBase ID: 218841
• Molecular Formular: C26H27NO3
• Molecular Mass: 401.49748
• Monoisotopic Mass: 401.19909373
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H27NO3/c1-18-22-17-24(30-3)23(29-2)16-21(22)14-15-27(18)26(28)25(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-18,25H,14-15H2,1-3H3/t18-/m0/s1
• InChIKey: OKDLGQDNHVREDD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274751
• PubChem CID: 1083663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.793788
• LogD (pH = 7.4): 4.793788
• Log P: 4.793788
• Molar Refractivity: 118.9181 cm^3
• Polarizability: 46.08835 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