2-[2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 221699
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: c12C(N(CCN3C(c4c(cc(c(c4)OC)OC)CC3)C)CCc1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)CCN1CCc2c(C1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H36N2O4/c1-17-21-15-25(31-5)23(29-3)13-19(21)7-9-27(17)11-12-28-10-8-20-14-24(30-4)26(32-6)16-22(20)18(28)2/h13-18H,7-12H2,1-6H3
• InChIKey: OIOVENDQAWCFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277609
• PubChem CID: 2877834

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1377238
• LogD (pH = 7.4): 3.168255
• Log P: 3.9400022
• Molar Refractivity: 128.542 cm^3
• Polarizability: 49.842743 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds