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

• ChemBase ID: 214491
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CN2Cc3c(cc(c(c3)OC)OC)CC2)c2c(CCC1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-12-17-9-11-23(14-18(17)13-21(20)27-2)15-22(25)24-10-5-7-16-6-3-4-8-19(16)24/h3-4,6,8,12-13H,5,7,9-11,14-15H2,1-2H3
• InChIKey: BIKXVAOOWVWSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270401
• PubChem CID: 4967684

CALCULATED PROPERTIES

• Acid pKa: 17.537262
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9569536
• LogD (pH = 7.4): 2.859368
• Log P: 2.899997
• Molar Refractivity: 106.2251 cm^3
• Polarizability: 40.87143 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