2-[(2,4-dimethoxy-3-methylphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 187819
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H27NO4/c1-14-18(23-2)7-6-16(21(14)26-5)12-22-9-8-15-10-19(24-3)20(25-4)11-17(15)13-22/h6-7,10-11H,8-9,12-13H2,1-5H3
• InChIKey: ILJTXKNIYLUOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164243729
• PubChem CID: 1377320

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9583861
• LogD (pH = 7.4): 3.3860674
• Log P: 3.5617406
• Molar Refractivity: 103.4169 cm^3
• Polarizability: 39.837288 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds