tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazine-1-carboxylate

Systemtic Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazine-1-carboxylate Openeye Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazine-1-carboxylate CAS Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-[2-(1-imidazolyl)-6-methyl-4-pyrimidinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate Traditional Name: 4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-3-[2-keto-2-(piperonylamino)ethyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C27H33N7O5 MolecularWeight: 535.59482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N2C=CN=C2)N3CCN(CC3CC(=O)NCC4=CC5=C(C=C4)OCO5)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC(=NC(=N1)N2C=CN=C2)N3CCN(CC3CC(=O)NCC4=CC5=C(C=C4)OCO5)C(=O)OC(C)(C)C

InChI

InChI=1S/C27H33N7O5/c1-18-11-23(31-25(30-18)33-8-7-28-16-33)34-10-9-32(26(36)39-27(2,3)4)15-20(34)13-24(35)29-14-19-5-6-21-22(12-19)38-17-37-21/h5-8,11-12,16,20H,9-10,13-15,17H2,1-4H3,(H,29,35)