[4-(2-adamantyl)piperazin-1-yl]-(4-nitrophenyl)methanone; ethanedioic acid

Systemtic Name: [4-(2-adamantyl)piperazin-1-yl]-(4-nitrophenyl)methanone; ethanedioic acid Openeye Name: [4-(2-adamantyl)piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid CAS Name: [4-(2-adamantyl)-1-piperazinyl]-(4-nitrophenyl)methanone; oxalic acid IUPAC Name: [4-(2-adamantyl)piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid Traditional Name: [4-(2-adamantyl)piperazino]-(4-nitrophenyl)methanone; oxalic acid Formula: C23H29N3O7 MolecularWeight: 459.49226

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2C3CC4CC(C3)CC2C4)C(=O)C5=CC=C(C=C5)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1C2C3CC4CC(C3)CC2C4)C(=O)C5=CC=C(C=C5)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C21H27N3O3.C2H2O4/c25-21(16-1-3-19(4-2-16)24(26)27)23-7-5-22(6-8-23)20-17-10-14-9-15(12-17)13-18(20)11-14;3-1(4)2(5)6/h1-4,14-15,17-18,20H,5-13H2;(H,3,4)(H,5,6)