6',7'-dimethoxy-1'-methyl-3'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

• ChemBase ID: 183051
• Molecular Formular: C16H22ClNO2
• Molecular Mass: 295.80438
• Monoisotopic Mass: 295.13390663
• SMILES: c12c(cc(c(c1)OC)OC)C(=NCC12CCCC1)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)C(=NCC12CCCC1)C.Cl
• InChI: InChI=1S/C16H21NO2.ClH/c1-11-12-8-14(18-2)15(19-3)9-13(12)16(10-17-11)6-4-5-7-16;/h8-9H,4-7,10H2,1-3H3;1H
• InChIKey: IPKBPPNPZKSUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6',7'-dimethoxy-1'-methyl-3'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride
• IUPAC Traditional name: 6',7'-dimethoxy-1'-methyl-3'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

Database IDs

• PubChem SID: 164238961
• PubChem CID: 2836243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8087449
• LogD (pH = 7.4): 2.627944
• Log P: 2.660162
• Molar Refractivity: 75.9201 cm^3
• Polarizability: 29.27322 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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