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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)C(=O)[O-])Cl

Isomeric SMILES

C1CCCC(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/c23-18-17(25-16-5-3-1-2-4-6-16)12-24-26(19(18)27)22-10-14-7-15(11-22)9-21(8-14,13-22)20(28)29/h12,14-16,25H,1-11,13H2,(H,28,29)/p-1/t14-,15+,21?,22?