1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-5-(1,2-dithiolan-3-yl)pentan-1-one

• ChemBase ID: 227177
• Molecular Formular: C19H27NO3S2
• Molecular Mass: 381.55258
• Monoisotopic Mass: 381.14323573
• SMILES: N1(C(=O)CCCCC2SSCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCCCC1SSCC1
• InChI: InChI=1S/C19H27NO3S2/c1-22-17-11-14-7-9-20(13-15(14)12-18(17)23-2)19(21)6-4-3-5-16-8-10-24-25-16/h11-12,16H,3-10,13H2,1-2H3
• InChIKey: GZIOVSMXQGLXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-5-(1,2-dithiolan-3-yl)pentan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(1,2-dithiolan-3-yl)pentan-1-one

Database IDs

• PubChem SID: 164283087
• PubChem CID: 71754309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.203207
• LogD (pH = 7.4): 3.203208
• Log P: 3.203208
• Molar Refractivity: 106.8356 cm^3
• Polarizability: 41.534565 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds