(1S)-N-benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 194209
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)NCc2ccccc2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-14-17-12-19(25-3)18(24-2)11-16(17)9-10-22(14)20(23)21-13-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,21,23)/t14-/m0/s1
• InChIKey: OWCGKLNTYTZYPK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250119
• PubChem CID: 7082796

CALCULATED PROPERTIES

• Acid pKa: 14.915728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8972616
• LogD (pH = 7.4): 2.8972616
• Log P: 2.8972616
• Molar Refractivity: 97.7127 cm^3
• Polarizability: 37.613117 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds