1-adamantylmethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-phenyl]piperazine-1-carboxylate

Systemtic Name: 1-adamantylmethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-phenyl]piperazine-1-carboxylate Openeye Name: 1-adamantylmethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-phenyl]piperazine-1-carboxylate CAS Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]-1-piperazinecarboxylic acid 1-adamantylmethyl ester IUPAC Name: 1-adamantylmethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazine-1-carboxylate Traditional Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-phenyl]piperazine-1-carboxylic acid 1-adamantylmethyl ester Formula: C31H38N4O4 MolecularWeight: 530.65782

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C3=C(C=CC(=C3)N4CCN(CC4)C(=O)OCC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C3=C(C=CC(=C3)N4CCN(CC4)C(=O)OCC56CC7CC(C5)CC(C7)C6)[N+](=O)[O-]

InChI

InChI=1S/C31H38N4O4/c36-30(39-21-31-17-22-13-23(18-31)15-24(14-22)19-31)33-11-9-32(10-12-33)27-5-6-28(35(37)38)29(16-27)34-8-7-25-3-1-2-4-26(25)20-34/h1-6,16,22-24H,7-15,17-21H2