1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 213796
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-11-17-8-10-24(14-19(17)12-21(20)27-2)22(25)15-23-9-7-16-5-3-4-6-18(16)13-23/h3-6,11-12H,7-10,13-15H2,1-2H3
• InChIKey: MUKYCMGVQOTIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269706
• PubChem CID: 4868940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7994872
• LogD (pH = 7.4): 2.3011732
• Log P: 2.521943
• Molar Refractivity: 106.4591 cm^3
• Polarizability: 40.881104 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds