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

• ChemBase ID: 187987
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)C(=O)COc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H23NO4/c1-14-17-12-19(24-3)18(23-2)11-15(17)9-10-21(14)20(22)13-25-16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3/t14-/m0/s1
• InChIKey: CLWHBIPNHCTOCA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243897
• PubChem CID: 7078176

CALCULATED PROPERTIES

• Acid pKa: 16.511452
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7995615
• LogD (pH = 7.4): 2.7995615
• Log P: 2.7995615
• Molar Refractivity: 95.4888 cm^3
• Polarizability: 37.15812 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds