6',7'-dimethoxy-2'-methyl-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride

• ChemBase ID: 182569
• Molecular Formular: C17H26ClNO2
• Molecular Mass: 311.84684
• Monoisotopic Mass: 311.16520676
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCCCC2)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CN(CC12CCCCC1)C.Cl
• InChI: InChI=1S/C17H25NO2.ClH/c1-18-11-13-9-15(19-2)16(20-3)10-14(13)17(12-18)7-5-4-6-8-17;/h9-10H,4-8,11-12H2,1-3H3;1H
• InChIKey: XXTLJWOAZVNJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6',7'-dimethoxy-2'-methyl-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline] hydrochloride
• IUPAC Traditional name: 6',7'-dimethoxy-2'-methyl-1',3'-dihydrospiro[cyclohexane-1,4'-isoquinoline] hydrochloride

Database IDs

• PubChem SID: 164238479
• PubChem CID: 16192811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6159449
• LogD (pH = 7.4): 2.390079
• Log P: 3.2521424
• Molar Refractivity: 81.7072 cm^3
• Polarizability: 31.927942 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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