2-[3-[4-(1,3-benzodioxol-5-ylamino)-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]-1-adamantyl]ethanoic acid

Systemtic Name: 2-[3-[4-(1,3-benzodioxol-5-ylamino)-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]-1-adamantyl]ethanoic acid Openeye Name: 2-[3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxo-pyridazin-1-yl]-1-adamantyl]acetic acid CAS Name: 2-[3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxo-1-pyridazinyl]-1-adamantyl]acetic acid IUPAC Name: 2-[3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid Traditional Name: 2-[3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-keto-pyridazin-1-yl]-1-adamantyl]acetic acid Formula: C23H24ClN3O5 MolecularWeight: 457.90676

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC6=C(C=C5)OCO6)Cl)CC(=O)O

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NC5=CC6=C(C=C5)OCO6)Cl)CC(=O)O

InChI

InChI=1S/C23H24ClN3O5/c24-20-16(26-15-1-2-17-18(4-15)32-12-31-17)10-25-27(21(20)30)23-7-13-3-14(8-23)6-22(5-13,11-23)9-19(28)29/h1-2,4,10,13-14,26H,3,5-9,11-12H2,(H,28,29)