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

Systemtic Name: methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate Openeye Name: methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate CAS Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-[2-(1-imidazolyl)-4-pyrimidinyl]-1-piperazinecarboxylic acid methyl ester IUPAC Name: methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate Traditional Name: 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-keto-2-(piperonylamino)ethyl]piperazine-1-carboxylic acid methyl ester Formula: C23H25N7O5 MolecularWeight: 479.4885

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5

Isomeric SMILES

COC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5

InChI

InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)