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

Systemtic Name: (2S,5S,7R)-1-[4-[(5-carboxylato-2-methoxy-phenyl)amino]-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylate Openeye Name: (2S,5S,7R)-1-[4-(5-carboxylato-2-methoxy-anilino)-5-chloro-6-oxo-pyridazin-1-yl]adamantane-2-carboxylate CAS Name: (2S,5S,7R)-1-[4-(5-carboxylato-2-methoxyanilino)-5-chloro-6-oxo-1-pyridazinyl]-2-adamantanecarboxylate IUPAC Name: (2S,5S,7R)-1-[4-(5-carboxylato-2-methoxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylate Traditional Name: (2S,5S,7R)-1-[4-(5-carboxylato-2-methoxy-anilino)-5-chloro-6-keto-pyridazin-1-yl]adamantane-2-carboxylate Formula: C23H22ClN3O6-2 MolecularWeight: 471.89028

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)[O-])NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)C4C(=O)[O-])Cl

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)[O-])NC2=C(C(=O)N(N=C2)C34C[C@@H]5C[C@H](C3)CC(C5)[C@@H]4C(=O)[O-])Cl

InChI

InChI=1S/C23H24ClN3O6/c1-33-17-3-2-13(21(29)30)7-15(17)26-16-10-25-27(20(28)19(16)24)23-8-11-4-12(9-23)6-14(5-11)18(23)22(31)32/h2-3,7,10-12,14,18,26H,4-6,8-9H2,1H3,(H,29,30)(H,31,32)/p-2/t11-,12+,14?,18-,23?/m1/s1