2'-(5-{6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline]-2'-yl}pentyl)-6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

• ChemBase ID: 184940
• Molecular Formular: C35H51ClN2O4
• Molecular Mass: 599.24344
• Monoisotopic Mass: 598.3537358
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCCC2)CCCCCN1CC2(c3c(cc(c(c3)OC)OC)C1)CCCC2.Cl
• Canonical SMILES: COc1cc2CN(CCCCCN3Cc4cc(OC)c(cc4C4(C3)CCCC4)OC)CC3(c2cc1OC)CCCC3.Cl
• InChI: InChI=1S/C35H50N2O4.ClH/c1-38-30-18-26-22-36(24-34(12-6-7-13-34)28(26)20-32(30)40-3)16-10-5-11-17-37-23-27-19-31(39-2)33(41-4)21-29(27)35(25-37)14-8-9-15-35;/h18-21H,5-17,22-25H2,1-4H3;1H
• InChIKey: PTGMAFJYBLIQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(5-{6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline]-2'-yl}pentyl)-6',7'-dimethoxy-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride
• IUPAC Traditional name: 2'-(5-{6',7'-dimethoxy-1',3'-dihydrospiro[cyclopentane-1,4'-isoquinoline]-2'-yl}pentyl)-6',7'-dimethoxy-1',3'-dihydrospiro[cyclopentane-1,4'-isoquinoline] hydrochloride

Database IDs

• PubChem SID: 164240850
• PubChem CID: 52993411

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.45565274
• LogD (pH = 7.4): 3.7823124
• Log P: 6.465513
• Molar Refractivity: 166.3544 cm^3
• Polarizability: 64.966866 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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