3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxo-pyridazin-1-yl]adamantane-1-carboxylic acid CAS Name: 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxo-1-pyridazinyl]-1-adamantanecarboxylic acid IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid Traditional Name: 3-[5-chloro-6-keto-4-(piperonylamino)pyridazin-1-yl]adamantane-1-carboxylic acid Formula: C23H24ClN3O5 MolecularWeight: 457.90676

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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

C1C2CC3(CC1CC(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)