2-[(5S,7R)-3-[5-chloranyl-4-[(3,4-dimethoxyphenyl)amino]-6-oxidanylidene-pyridazin-1-yl]-1-adamantyl]ethanoate

Systemtic Name: 2-[(5S,7R)-3-[5-chloranyl-4-[(3,4-dimethoxyphenyl)amino]-6-oxidanylidene-pyridazin-1-yl]-1-adamantyl]ethanoate Openeye Name: 2-[(5S,7R)-3-[5-chloro-4-(3,4-dimethoxyanilino)-6-oxo-pyridazin-1-yl]-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-[5-chloro-4-(3,4-dimethoxyanilino)-6-oxo-1-pyridazinyl]-1-adamantyl]acetate IUPAC Name: 2-[(5S,7R)-3-[5-chloro-4-(3,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-[5-chloro-4-(3,4-dimethoxyanilino)-6-keto-pyridazin-1-yl]-1-adamantyl]acetate Formula: C24H27ClN3O5- MolecularWeight: 472.94128

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)CC(=O)[O-])Cl)OC

Isomeric SMILES

COC1=C(C=C(C=C1)NC2=C(C(=O)N(N=C2)C34C[C@@H]5C[C@H](C3)CC(C5)(C4)CC(=O)[O-])Cl)OC

InChI

InChI=1S/C24H28ClN3O5/c1-32-18-4-3-16(6-19(18)33-2)27-17-12-26-28(22(31)21(17)25)24-9-14-5-15(10-24)8-23(7-14,13-24)11-20(29)30/h3-4,6,12,14-15,27H,5,7-11,13H2,1-2H3,(H,29,30)/p-1/t14-,15+,23?,24?