1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 194576
• Molecular Formular: C31H44N2O5
• Molecular Mass: 524.69146
• Monoisotopic Mass: 524.32502252
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CN1CCCCC1
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CN1CCCCC1
• InChI: InChI=1S/C31H44N2O5/c1-5-35-27-13-12-23(19-28(27)36-6-2)18-26-25-21-30(38-8-4)29(37-7-3)20-24(25)14-17-33(26)31(34)22-32-15-10-9-11-16-32/h12-13,19-21,26H,5-11,14-18,22H2,1-4H3
• InChIKey: YRCVVYVOYFBEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}-2-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}-2-(piperidin-1-yl)ethanone

Database IDs

• PubChem SID: 164250486
• PubChem CID: 3745365

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5095253
• LogD (pH = 7.4): 4.2417736
• Log P: 4.792738
• Molar Refractivity: 151.6375 cm^3
• Polarizability: 58.888054 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds