4-[3-(1-adamantylmethylcarbamoyl)-4-methyl-phenyl]-1,4-diazepane-1-carboxylic acid

Systemtic Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-methyl-phenyl]-1,4-diazepane-1-carboxylic acid Openeye Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-methyl-phenyl]-1,4-diazepane-1-carboxylic acid CAS Name: 4-[3-[(1-adamantylmethylamino)-oxomethyl]-4-methylphenyl]-1,4-diazepane-1-carboxylic acid IUPAC Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-methylphenyl]-1,4-diazepane-1-carboxylic acid Traditional Name: 4-[3-(1-adamantylmethylcarbamoyl)-4-methyl-phenyl]-1,4-diazepane-1-carboxylic acid Formula: C25H35N3O3 MolecularWeight: 425.5637

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2CCCN(CC2)C(=O)O)C(=O)NCC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=C(C=C(C=C1)N2CCCN(CC2)C(=O)O)C(=O)NCC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H35N3O3/c1-17-3-4-21(27-5-2-6-28(8-7-27)24(30)31)12-22(17)23(29)26-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h3-4,12,18-20H,2,5-11,13-16H2,1H3,(H,26,29)(H,30,31)