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

Systemtic Name: 3-[[3-(1-adamantyloxymethyl)-1-cyclohexyl-2-methyl-5-oxidanylidene-pyrazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[3-(1-adamantyloxymethyl)-1-cyclohexyl-2-methyl-5-oxo-pyrazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[3-(1-adamantyloxymethyl)-1-cyclohexyl-2-methyl-5-oxo-4-pyrazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[3-(1-adamantyloxymethyl)-1-cyclohexyl-2-methyl-5-oxopyrazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[3-(1-adamantyloxymethyl)-1-cyclohexyl-5-keto-2-methyl-3-pyrazoline-4-carbonyl]amino]benzoic acid Formula: C29H37N3O5 MolecularWeight: 507.62118

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C(=O)N1C2CCCCC2)C(=O)NC3=CC=CC(=C3)C(=O)O)COC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CN1C(=C(C(=O)N1C2CCCCC2)C(=O)NC3=CC=CC(=C3)C(=O)O)COC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C29H37N3O5/c1-31-24(17-37-29-14-18-10-19(15-29)12-20(11-18)16-29)25(27(34)32(31)23-8-3-2-4-9-23)26(33)30-22-7-5-6-21(13-22)28(35)36/h5-7,13,18-20,23H,2-4,8-12,14-17H2,1H3,(H,30,33)(H,35,36)