(5S,7R)-3-[5-chloranyl-6-oxidanylidene-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylate

Systemtic Name: (5S,7R)-3-[5-chloranyl-6-oxidanylidene-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylate Openeye Name: (5S,7R)-3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylate CAS Name: (5S,7R)-3-[5-chloro-6-oxo-4-(4-phenyl-1-piperazinyl)-1-pyridazinyl]-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1-yl]adamantane-1-carboxylate Traditional Name: (5S,7R)-3-[5-chloro-6-keto-4-(4-phenylpiperazino)pyridazin-1-yl]adamantane-1-carboxylate Formula: C25H28ClN4O3- MolecularWeight: 467.96782

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)N(N=C3)C45CC6CC(C4)CC(C6)(C5)C(=O)[O-])Cl

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)N(N=C3)C45C[C@@H]6C[C@H](C4)CC(C6)(C5)C(=O)[O-])Cl

InChI

InChI=1S/C25H29ClN4O3/c26-21-20(29-8-6-28(7-9-29)19-4-2-1-3-5-19)15-27-30(22(21)31)25-13-17-10-18(14-25)12-24(11-17,16-25)23(32)33/h1-5,15,17-18H,6-14,16H2,(H,32,33)/p-1/t17-,18+,24?,25?