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

Systemtic Name: (2S,5S,7R)-1-[5-chloranyl-4-(dimethylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylate Openeye Name: (2S,5S,7R)-1-[5-chloro-4-(dimethylamino)-6-oxo-pyridazin-1-yl]adamantane-2-carboxylate CAS Name: (2S,5S,7R)-1-[5-chloro-4-(dimethylamino)-6-oxo-1-pyridazinyl]-2-adamantanecarboxylate IUPAC Name: (2S,5S,7R)-1-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate Traditional Name: (2S,5S,7R)-1-[5-chloro-4-(dimethylamino)-6-keto-pyridazin-1-yl]adamantane-2-carboxylate Formula: C17H21ClN3O3- MolecularWeight: 350.81994

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C(=O)N(N=C1)C23CC4CC(C2)CC(C4)C3C(=O)[O-])Cl

Isomeric SMILES

CN(C)C1=C(C(=O)N(N=C1)C23C[C@@H]4C[C@H](C2)CC(C4)[C@@H]3C(=O)[O-])Cl

InChI

InChI=1S/C17H22ClN3O3/c1-20(2)12-8-19-21(15(22)14(12)18)17-6-9-3-10(7-17)5-11(4-9)13(17)16(23)24/h8-11,13H,3-7H2,1-2H3,(H,23,24)/p-1/t9-,10+,11?,13-,17?/m1/s1