3-[[5-(1-adamantyloxymethyl)-1-cycloheptyl-1,2,3-triazol-4-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[5-(1-adamantyloxymethyl)-1-cycloheptyl-1,2,3-triazol-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-(1-adamantyloxymethyl)-1-cycloheptyl-triazole-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-(1-adamantyloxymethyl)-1-cycloheptyl-4-triazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-(1-adamantyloxymethyl)-1-cycloheptyltriazole-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[5-(1-adamantyloxymethyl)-1-cycloheptyl-triazole-4-carbonyl]amino]benzoic acid Formula: C28H36N4O4 MolecularWeight: 492.60984

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)N2C(=C(N=N2)C(=O)NC3=CC=CC(=C3)C(=O)O)COC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CCCC(CC1)N2C(=C(N=N2)C(=O)NC3=CC=CC(=C3)C(=O)O)COC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H36N4O4/c33-26(29-22-7-5-6-21(13-22)27(34)35)25-24(32(31-30-25)23-8-3-1-2-4-9-23)17-36-28-14-18-10-19(15-28)12-20(11-18)16-28/h5-7,13,18-20,23H,1-4,8-12,14-17H2,(H,29,33)(H,34,35)