[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 3-acetamidoadamantane-1-carboxylate

Systemtic Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 3-acetamidoadamantane-1-carboxylate Openeye Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-ethyl] 3-acetamidoadamantane-1-carboxylate CAS Name: 3-acetamido-1-adamantanecarboxylic acid [2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate Traditional Name: 3-acetamidoadamantane-1-carboxylic acid [2-keto-2-(4-piperonylpiperazino)ethyl] ester Formula: C27H35N3O6 MolecularWeight: 497.5833

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C27H35N3O6/c1-18(31)28-27-12-20-8-21(13-27)11-26(10-20,16-27)25(33)34-15-24(32)30-6-4-29(5-7-30)14-19-2-3-22-23(9-19)36-17-35-22/h2-3,9,20-21H,4-8,10-17H2,1H3,(H,28,31)