[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 4-(3,5-dimethyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3,5-dimethyl-1-piperidinyl)-3-nitrobenzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3,5-dimethylpiperidino)-3-nitro-benzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C26H35N3O5 MolecularWeight: 469.5732

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-])C

Isomeric SMILES

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-])C

InChI

InChI=1S/C26H35N3O5/c1-16-5-17(2)14-28(13-16)22-4-3-21(9-23(22)29(32)33)25(31)34-15-24(30)27-26-10-18-6-19(11-26)8-20(7-18)12-26/h3-4,9,16-20H,5-8,10-15H2,1-2H3,(H,27,30)