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

Systemtic Name: (5S,7R)-3-[5-chloranyl-6-oxidanylidene-4-(phenethylamino)pyridazin-1-yl]adamantane-1-carboxylate Openeye Name: (5S,7R)-3-[5-chloro-6-oxo-4-(phenethylamino)pyridazin-1-yl]adamantane-1-carboxylate CAS Name: (5S,7R)-3-[5-chloro-6-oxo-4-(phenethylamino)-1-pyridazinyl]-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-[5-chloro-6-oxo-4-(phenethylamino)pyridazin-1-yl]adamantane-1-carboxylate Traditional Name: (5S,7R)-3-[5-chloro-6-keto-4-(phenethylamino)pyridazin-1-yl]adamantane-1-carboxylate Formula: C23H25ClN3O3- MolecularWeight: 426.9159

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NCCC5=CC=CC=C5)Cl)C(=O)[O-]

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)N4C(=O)C(=C(C=N4)NCCC5=CC=CC=C5)Cl)C(=O)[O-]

InChI

InChI=1S/C23H26ClN3O3/c24-19-18(25-7-6-15-4-2-1-3-5-15)13-26-27(20(19)28)23-11-16-8-17(12-23)10-22(9-16,14-23)21(29)30/h1-5,13,16-17,25H,6-12,14H2,(H,29,30)/p-1/t16-,17+,22?,23?