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

• ChemBase ID: 180727
• Molecular Formular: C18H24ClNO2
• Molecular Mass: 321.84166
• Monoisotopic Mass: 321.14955669
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCCC2)CC#C.Cl
• Canonical SMILES: C#CCN1Cc2cc(OC)c(cc2C2(C1)CCCC2)OC.Cl
• InChI: InChI=1S/C18H23NO2.ClH/c1-4-9-19-12-14-10-16(20-2)17(21-3)11-15(14)18(13-19)7-5-6-8-18;/h1,10-11H,5-9,12-13H2,2-3H3;1H
• InChIKey: YYMNTKFXXZUHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236637
• PubChem CID: 44827817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2261966
• LogD (pH = 7.4): 2.776697
• Log P: 3.0356567
• Molar Refractivity: 84.6864 cm^3
• Polarizability: 32.67107 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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