1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone

Systemtic Name: 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone Openeye Name: 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone CAS Name: 1-[4-[(3-methoxyphenyl)methyl]-1-piperazinyl]-2-[3-(4-nitro-1-pyrazolyl)-1-adamantyl]ethanone IUPAC Name: 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone Traditional Name: 1-(4-m-anisylpiperazino)-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone Formula: C27H35N5O4 MolecularWeight: 493.5979

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CN2CCN(CC2)C(=O)CC34CC5CC(C3)CC(C5)(C4)N6C=C(C=N6)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC(=C1)CN2CCN(CC2)C(=O)CC34CC5CC(C3)CC(C5)(C4)N6C=C(C=N6)[N+](=O)[O-]

InChI

InChI=1S/C27H35N5O4/c1-36-24-4-2-3-20(10-24)17-29-5-7-30(8-6-29)25(33)15-26-11-21-9-22(12-26)14-27(13-21,19-26)31-18-23(16-28-31)32(34)35/h2-4,10,16,18,21-22H,5-9,11-15,17,19H2,1H3