(1S)-6,7-dimethoxy-1-methyl-2-[(1-phenylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 191516
• Molecular Formular: C24H32ClNO2
• Molecular Mass: 401.96938
• Monoisotopic Mass: 401.21215695
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC1(c2ccccc2)CCCC1.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(CCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C24H31NO2.ClH/c1-18-21-16-23(27-3)22(26-2)15-19(21)11-14-25(18)17-24(12-7-8-13-24)20-9-5-4-6-10-20;/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3;1H/t18-;/m0./s1
• InChIKey: JDMYCUGOIRWHPH-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247426
• PubChem CID: 52993719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9105068
• LogD (pH = 7.4): 3.3361797
• Log P: 5.237283
• Molar Refractivity: 110.8926 cm^3
• Polarizability: 43.3146 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds