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

Systemtic Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylate Openeye Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxo-pyridazin-1-yl]adamantane-1-carboxylate CAS Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxo-1-pyridazinyl]-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylate Traditional Name: (5S,7R)-3-[5-chloro-6-keto-4-(piperonylamino)pyridazin-1-yl]adamantane-1-carboxylate Formula: C23H23ClN3O5- MolecularWeight: 456.89882

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NCC5=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)NCC5=CC6=C(C=C5)OCO6)Cl)C(=O)[O-]

InChI

InChI=1S/C23H24ClN3O5/c24-19-16(25-9-13-1-2-17-18(4-13)32-12-31-17)10-26-27(20(19)28)23-7-14-3-15(8-23)6-22(5-14,11-23)21(29)30/h1-2,4,10,14-15,25H,3,5-9,11-12H2,(H,29,30)/p-1/t14-,15+,22?,23?