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

Systemtic Name: (2S,5S,7R)-1-[5-chloranyl-4-(cyclopentylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylate Openeye Name: (2S,5S,7R)-1-[5-chloro-4-(cyclopentylamino)-6-oxo-pyridazin-1-yl]adamantane-2-carboxylate CAS Name: (2S,5S,7R)-1-[5-chloro-4-(cyclopentylamino)-6-oxo-1-pyridazinyl]-2-adamantanecarboxylate IUPAC Name: (2S,5S,7R)-1-[5-chloro-4-(cyclopentylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate Traditional Name: (2S,5S,7R)-1-[5-chloro-4-(cyclopentylamino)-6-keto-pyridazin-1-yl]adamantane-2-carboxylate Formula: C20H25ClN3O3- MolecularWeight: 390.8838

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)C4C(=O)[O-])Cl

Isomeric SMILES

C1CCC(C1)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/C20H26ClN3O3/c21-17-15(23-14-3-1-2-4-14)10-22-24(18(17)25)20-8-11-5-12(9-20)7-13(6-11)16(20)19(26)27/h10-14,16,23H,1-9H2,(H,26,27)/p-1/t11-,12+,13?,16-,20?/m1/s1