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

• ChemBase ID: 181418
• Molecular Formular: C19H28ClNO2
• Molecular Mass: 337.88412
• Monoisotopic Mass: 337.18085682
• SMILES: c12c(cc(c(c1)OC)OC)CC1(NC2CC=C)CCCCC1.Cl
• Canonical SMILES: COc1cc2CC3(CCCCC3)NC(c2cc1OC)CC=C.Cl
• InChI: InChI=1S/C19H27NO2.ClH/c1-4-8-16-15-12-18(22-3)17(21-2)11-14(15)13-19(20-16)9-6-5-7-10-19;/h4,11-12,16,20H,1,5-10,13H2,2-3H3;1H
• InChIKey: AVWAJILSHOSNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237328
• PubChem CID: 2849879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86036307
• LogD (pH = 7.4): 1.7869124
• Log P: 4.058858
• Molar Refractivity: 90.0337 cm^3
• Polarizability: 35.380295 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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