tert-butyl 4-[[3-(1-adamantylmethylcarbamoyl)-4-bromanyl-phenyl]methyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[[3-(1-adamantylmethylcarbamoyl)-4-bromanyl-phenyl]methyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[[3-(1-adamantylmethylcarbamoyl)-4-bromo-phenyl]methyl]piperazine-1-carboxylate CAS Name: 4-[[3-[(1-adamantylmethylamino)-oxomethyl]-4-bromophenyl]methyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-(1-adamantylmethylcarbamoyl)-4-bromophenyl]methyl]piperazine-1-carboxylate Traditional Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-bromo-benzyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C28H40BrN3O3 MolecularWeight: 546.5395

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC(=C(C=C2)Br)C(=O)NCC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC(=C(C=C2)Br)C(=O)NCC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C28H40BrN3O3/c1-27(2,3)35-26(34)32-8-6-31(7-9-32)17-19-4-5-24(29)23(13-19)25(33)30-18-28-14-20-10-21(15-28)12-22(11-20)16-28/h4-5,13,20-22H,6-12,14-18H2,1-3H3,(H,30,33)