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

• ChemBase ID: 184091
• Molecular Formular: C18H26ClNO2
• Molecular Mass: 323.85754
• Monoisotopic Mass: 323.16520676
• SMILES: c12c(cc(c(c1)OC)OC)CC1(NC2CC=C)CCCC1.Cl
• Canonical SMILES: C=CCC1NC2(CCCC2)Cc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C18H25NO2.ClH/c1-4-7-15-14-11-17(21-3)16(20-2)10-13(14)12-18(19-15)8-5-6-9-18;/h4,10-11,15,19H,1,5-9,12H2,2-3H3;1H
• InChIKey: DBTRBYGEADODLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240001
• PubChem CID: 5334700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4243032
• LogD (pH = 7.4): 1.4157648
• Log P: 3.6142893
• Molar Refractivity: 85.4327 cm^3
• Polarizability: 33.53541 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