[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H27N3O5 MolecularWeight: 413.46688

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O5/c26-20(24-22-9-13-5-14(10-22)7-15(6-13)11-22)12-30-21(27)16-1-4-18(23-17-2-3-17)19(8-16)25(28)29/h1,4,8,13-15,17,23H,2-3,5-7,9-12H2,(H,24,26)