3-[5-chloranyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid

Systemtic Name: 3-[5-chloranyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid Openeye Name: 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxo-pyridazin-1-yl]adamantane-1-carboxylic acid CAS Name: 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxo-1-pyridazinyl]-1-adamantanecarboxylic acid IUPAC Name: 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid Traditional Name: 3-[5-chloro-4-(homoveratrylamino)-6-keto-pyridazin-1-yl]adamantane-1-carboxylic acid Formula: C25H30ClN3O5 MolecularWeight: 487.9758

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)C(=O)O)Cl)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)C(=O)O)Cl)OC

InChI

InChI=1S/C25H30ClN3O5/c1-33-19-4-3-15(8-20(19)34-2)5-6-27-18-13-28-29(22(30)21(18)26)25-11-16-7-17(12-25)10-24(9-16,14-25)23(31)32/h3-4,8,13,16-17,27H,5-7,9-12,14H2,1-2H3,(H,31,32)