2-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 215943
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23NO4/c1-13-16-10-19(23-3)18(22-2)9-15(16)6-7-21(13)11-14-4-5-17-20(8-14)25-12-24-17/h4-5,8-10,13H,6-7,11-12H2,1-3H3
• InChIKey: BSDPQEFENGLTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164271853
• PubChem CID: 16195645

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5483383
• LogD (pH = 7.4): 3.1226068
• Log P: 3.4034703
• Molar Refractivity: 95.635 cm^3
• Polarizability: 37.34032 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds