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

• ChemBase ID: 180570
• Molecular Formular: C16H22ClNO2
• Molecular Mass: 295.80438
• Monoisotopic Mass: 295.13390663
• SMILES: N1=Cc2c(cc(c(c2)OC)OC)CC21CCCCC2.Cl
• Canonical SMILES: COc1cc2CC3(CCCCC3)N=Cc2cc1OC.Cl
• InChI: InChI=1S/C16H21NO2.ClH/c1-18-14-8-12-10-16(6-4-3-5-7-16)17-11-13(12)9-15(14)19-2;/h8-9,11H,3-7,10H2,1-2H3;1H
• InChIKey: QXQHWCFUEMCKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236480
• PubChem CID: 2853823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7721388
• LogD (pH = 7.4): 3.353772
• Log P: 3.3696709
• Molar Refractivity: 76.7356 cm^3
• Polarizability: 29.27552 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