[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-keto-2-[4-(2-pyrimidyl)piperazino]ethyl] ester Formula: C21H27ClN4O3 MolecularWeight: 418.91708

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=NC=CC=N2)C(=O)COC(=O)C34CC5CC(C3)CC(C5)(C4)Cl

Isomeric SMILES

C1CN(CCN1C2=NC=CC=N2)C(=O)COC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)Cl

InChI

InChI=1S/C21H27ClN4O3/c22-21-11-15-8-16(12-21)10-20(9-15,14-21)18(28)29-13-17(27)25-4-6-26(7-5-25)19-23-2-1-3-24-19/h1-3,15-16H,4-14H2/t15-,16+,20?,21?