(1S)-6,7-dimethoxy-1-methyl-2-(3-phenylprop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 199850
• Molecular Formular: C21H24ClNO2
• Molecular Mass: 357.87376
• Monoisotopic Mass: 357.14955669
• SMILES: c12c(cc(c(c2)OC)OC)CCN([C@H]1C)CC#Cc1ccccc1.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC#Cc1ccccc1.Cl
• InChI: InChI=1S/C21H23NO2.ClH/c1-16-19-15-21(24-3)20(23-2)14-18(19)11-13-22(16)12-7-10-17-8-5-4-6-9-17;/h4-6,8-9,14-16H,11-13H2,1-3H3;1H/t16-;/m0./s1
• InChIKey: VTURMLLUKFMAQK-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255760
• PubChem CID: 52993873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7275143
• LogD (pH = 7.4): 4.103372
• Log P: 4.254081
• Molar Refractivity: 95.5 cm^3
• Polarizability: 37.482193 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: (C-N+) Diastereomers
• Classification: Rare Derivatives of Natural Compounds