methyl 3-[1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]propanoate

• ChemBase ID: 58560
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: c12c(cc(c(c1)OC)OC)CN(CC2)C1CCN(CC1CCC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)CCC1CN(CCC1N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C27H36N2O4/c1-31-25-15-21-11-14-29(19-23(21)16-26(25)32-2)24-12-13-28(17-20-7-5-4-6-8-20)18-22(24)9-10-27(30)33-3/h4-8,15-16,22,24H,9-14,17-19H2,1-3H3
• InChIKey: STCFINHHCXKXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
• Synonyms: Methyl 3-[1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-isoquinolin-2(1H)-yl)piperidin-3-yl]propanoate

Database IDs

• MDL Number: MFCD02933671
• PubChem SID: 162063323
• PubChem CID: 5129887

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.402522
• LogD (pH = 7.4): 1.5889211
• Log P: 3.584581
• Molar Refractivity: 130.9533 cm^3
• Polarizability: 51.177612 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false