[2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 4-(3-methyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3-methyl-1-piperidinyl)-3-nitrobenzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3-methylpiperidino)-3-nitro-benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C25H32N2O5 MolecularWeight: 440.53198

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C25H32N2O5/c1-16-3-2-6-26(14-16)21-5-4-20(10-22(21)27(30)31)24(29)32-15-23(28)25-11-17-7-18(12-25)9-19(8-17)13-25/h4-5,10,16-19H,2-3,6-9,11-15H2,1H3