(1S)-2-(2-chlorobenzoyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 188108
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: N1(C(=O)c2c(Cl)cccc2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClNO3/c1-12-15-11-18(24-3)17(23-2)10-13(15)8-9-21(12)19(22)14-6-4-5-7-16(14)20/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
• InChIKey: SHODAIZAJAKWNR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(2-chlorobenzoyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-2-(2-chlorobenzoyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164244018
• PubChem CID: 808658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.740877
• LogD (pH = 7.4): 3.7408772
• Log P: 3.7408772
• Molar Refractivity: 95.002 cm^3
• Polarizability: 36.311317 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds