1'-[2-(3,4-dimethoxyphenyl)ethyl]-6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride

• ChemBase ID: 184407
• Molecular Formular: C26H36ClNO4
• Molecular Mass: 462.02134
• Monoisotopic Mass: 461.23328632
• SMILES: c12c(cc(c(c1)OC)OC)C(NCC12CCCCC1)CCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)CCC1NCC2(c3c1cc(OC)c(c3)OC)CCCCC2.Cl
• InChI: InChI=1S/C26H35NO4.ClH/c1-28-22-11-9-18(14-23(22)29-2)8-10-21-19-15-24(30-3)25(31-4)16-20(19)26(17-27-21)12-6-5-7-13-26;/h9,11,14-16,21,27H,5-8,10,12-13,17H2,1-4H3;1H
• InChIKey: GWEAIJQLEBWQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(3,4-dimethoxyphenyl)ethyl]-6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride
• IUPAC Traditional name: 1'-[2-(3,4-dimethoxyphenyl)ethyl]-6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride

Database IDs

• PubChem SID: 164240317
• PubChem CID: 12271070

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9008667
• LogD (pH = 7.4): 3.0092504
• Log P: 5.071222
• Molar Refractivity: 122.9777 cm^3
• Polarizability: 48.32047 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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