(2S,5S,7R)-1-[5-chloranyl-4-(cyclohexylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylate

Systemtic Name: (2S,5S,7R)-1-[5-chloranyl-4-(cyclohexylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylate Openeye Name: (2S,5S,7R)-1-[5-chloro-4-(cyclohexylamino)-6-oxo-pyridazin-1-yl]adamantane-2-carboxylate CAS Name: (2S,5S,7R)-1-[5-chloro-4-(cyclohexylamino)-6-oxo-1-pyridazinyl]-2-adamantanecarboxylate IUPAC Name: (2S,5S,7R)-1-[5-chloro-4-(cyclohexylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate Traditional Name: (2S,5S,7R)-1-[5-chloro-4-(cyclohexylamino)-6-keto-pyridazin-1-yl]adamantane-2-carboxylate Formula: C21H27ClN3O3- MolecularWeight: 404.91038

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)C4C(=O)[O-])Cl

Isomeric SMILES

C1CCC(CC1)NC2=C(C(=O)N(N=C2)C34C[C@@H]5C[C@H](C3)CC(C5)[C@@H]4C(=O)[O-])Cl

InChI

InChI=1S/C21H28ClN3O3/c22-18-16(24-15-4-2-1-3-5-15)11-23-25(19(18)26)21-9-12-6-13(10-21)8-14(7-12)17(21)20(27)28/h11-15,17,24H,1-10H2,(H,27,28)/p-1/t12-,13+,14?,17-,21?/m1/s1