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

Systemtic Name: (5S,7R)-3-[5-chloranyl-4-[(4-methylcyclohexyl)amino]-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylate Openeye Name: (5S,7R)-3-[5-chloro-4-[(4-methylcyclohexyl)amino]-6-oxo-pyridazin-1-yl]adamantane-1-carboxylate CAS Name: (5S,7R)-3-[5-chloro-4-[(4-methylcyclohexyl)amino]-6-oxo-1-pyridazinyl]-1-adamantanecarboxylate IUPAC Name: (5S,7R)-3-[5-chloro-4-[(4-methylcyclohexyl)amino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate Traditional Name: (5S,7R)-3-[5-chloro-6-keto-4-[(4-methylcyclohexyl)amino]pyridazin-1-yl]adamantane-1-carboxylate Formula: C22H29ClN3O3- MolecularWeight: 418.93696

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(CC1)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)C(=O)[O-])Cl

Isomeric SMILES

CC1CCC(CC1)NC2=C(C(=O)N(N=C2)C34C[C@@H]5C[C@H](C3)CC(C5)(C4)C(=O)[O-])Cl

InChI

InChI=1S/C22H30ClN3O3/c1-13-2-4-16(5-3-13)25-17-11-24-26(19(27)18(17)23)22-9-14-6-15(10-22)8-21(7-14,12-22)20(28)29/h11,13-16,25H,2-10,12H2,1H3,(H,28,29)/p-1/t13?,14-,15+,16?,21?,22?