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

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 4-[(3S,5S)-3,5-dimethyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S,5S)-3,5-dimethyl-1-piperidinyl]-3-nitrobenzoic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S,5S)-3,5-dimethylpiperidino]-3-nitro-benzoic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C27H37N3O5 MolecularWeight: 483.59978

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-])C

Isomeric SMILES

C[C@H]1C[C@@H](CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-])C

InChI

InChI=1S/C27H37N3O5/c1-17-5-18(2)14-29(13-17)23-4-3-22(9-24(23)30(33)34)26(32)35-15-25(31)28-16-27-10-19-6-20(11-27)8-21(7-19)12-27/h3-4,9,17-21H,5-8,10-16H2,1-2H3,(H,28,31)/t17-,18-,19?,20?,21?,27?/m0/s1