3-[[5-(1-adamantyloxymethyl)-2-cyclohexyl-3-oxidanylidene-1H-pyrazol-4-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyl-3-oxidanylidene-1H-pyrazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyl-3-oxo-1H-pyrazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-2-cyclohexyl-3-oxo-1H-pyrazol-4-yl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-2-cyclohexyl-3-oxo-1H-pyrazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[3-(1-adamantyloxymethyl)-1-cyclohexyl-5-keto-3-pyrazoline-4-carbonyl]amino]benzoic acid Formula: C28H35N3O5 MolecularWeight: 493.5946

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=O)C(=C(N2)COC34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=CC(=C6)C(=O)O

Isomeric SMILES

C1CCC(CC1)N2C(=O)C(=C(N2)COC34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=CC(=C6)C(=O)O

InChI

InChI=1S/C28H35N3O5/c32-25(29-21-6-4-5-20(12-21)27(34)35)24-23(30-31(26(24)33)22-7-2-1-3-8-22)16-36-28-13-17-9-18(14-28)11-19(10-17)15-28/h4-6,12,17-19,22,30H,1-3,7-11,13-16H2,(H,29,32)(H,34,35)