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

Systemtic Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylate Openeye Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxo-pyridazin-1-yl]adamantane-1-carboxylate CAS Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxo-1-pyridazinyl]-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylate Traditional Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-keto-pyridazin-1-yl]adamantane-1-carboxylate Formula: C22H21ClN3O5- MolecularWeight: 442.87224

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC6=C(C=C5)OCO6)Cl)C(=O)[O-]

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC6=C(C=C5)OCO6)Cl)C(=O)[O-]

InChI

InChI=1S/C22H22ClN3O5/c23-18-15(25-14-1-2-16-17(4-14)31-11-30-16)9-24-26(19(18)27)22-7-12-3-13(8-22)6-21(5-12,10-22)20(28)29/h1-2,4,9,12-13,25H,3,5-8,10-11H2,(H,28,29)/p-1/t12-,13+,21?,22?