2-(3,3-diphenylpropyl)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-4-ol hydrochloride

• ChemBase ID: 183953
• Molecular Formular: C28H34ClNO3
• Molecular Mass: 468.02746
• Monoisotopic Mass: 467.22272163
• SMILES: N1(C(C(c2c(C1)cc(c(c2)OC)OC)O)(C)C)CCC(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: COc1cc2CN(CCC(c3ccccc3)c3ccccc3)C(C(c2cc1OC)O)(C)C.Cl
• InChI: InChI=1S/C28H33NO3.ClH/c1-28(2)27(30)24-18-26(32-4)25(31-3)17-22(24)19-29(28)16-15-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21;/h5-14,17-18,23,27,30H,15-16,19H2,1-4H3;1H
• InChIKey: BYNVPFQJTWEEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-diphenylpropyl)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-4-ol hydrochloride
• IUPAC Traditional name: 2-(3,3-diphenylpropyl)-6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-4-ol hydrochloride

Database IDs

• PubChem SID: 164239863
• PubChem CID: 2836247

CALCULATED PROPERTIES

• Acid pKa: 13.605484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.229667
• LogD (pH = 7.4): 3.9161453
• Log P: 5.2958703
• Molar Refractivity: 129.7134 cm^3
• Polarizability: 50.65001 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds