(2S,5S,7R)-1-[5-chloranyl-4-(3-ethoxypropylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylate

Systemtic Name: (2S,5S,7R)-1-[5-chloranyl-4-(3-ethoxypropylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylate Openeye Name: (2S,5S,7R)-1-[5-chloro-4-(3-ethoxypropylamino)-6-oxo-pyridazin-1-yl]adamantane-2-carboxylate CAS Name: (2S,5S,7R)-1-[5-chloro-4-(3-ethoxypropylamino)-6-oxo-1-pyridazinyl]-2-adamantanecarboxylate IUPAC Name: (2S,5S,7R)-1-[5-chloro-4-(3-ethoxypropylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate Traditional Name: (2S,5S,7R)-1-[5-chloro-4-(3-ethoxypropylamino)-6-keto-pyridazin-1-yl]adamantane-2-carboxylate Formula: C20H27ClN3O4- MolecularWeight: 408.89908

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCCNC1=C(C(=O)N(N=C1)C23CC4CC(C2)CC(C4)C3C(=O)[O-])Cl

Isomeric SMILES

CCOCCCNC1=C(C(=O)N(N=C1)C23C[C@@H]4C[C@H](C2)CC(C4)[C@@H]3C(=O)[O-])Cl

InChI

InChI=1S/C20H28ClN3O4/c1-2-28-5-3-4-22-15-11-23-24(18(25)17(15)21)20-9-12-6-13(10-20)8-14(7-12)16(20)19(26)27/h11-14,16,22H,2-10H2,1H3,(H,26,27)/p-1/t12-,13+,14?,16-,20?/m1/s1