3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(phenylmethyl)piperazine-1-carboxamide

Systemtic Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(phenylmethyl)piperazine-1-carboxamide Openeye Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-N-benzyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide CAS Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-[2-(1-imidazolyl)-4-pyrimidinyl]-N-(phenylmethyl)-1-piperazinecarboxamide IUPAC Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide Traditional Name: N-benzyl-4-(2-imidazol-1-ylpyrimidin-4-yl)-3-[2-keto-2-(piperonylamino)ethyl]piperazine-1-carboxamide Formula: C29H30N8O4 MolecularWeight: 554.5997

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(CN1C(=O)NCC2=CC=CC=C2)CC(=O)NCC3=CC4=C(C=C3)OCO4)C5=NC(=NC=C5)N6C=CN=C6

Isomeric SMILES

C1CN(C(CN1C(=O)NCC2=CC=CC=C2)CC(=O)NCC3=CC4=C(C=C3)OCO4)C5=NC(=NC=C5)N6C=CN=C6

InChI

InChI=1S/C29H30N8O4/c38-27(32-17-22-6-7-24-25(14-22)41-20-40-24)15-23-18-35(29(39)33-16-21-4-2-1-3-5-21)12-13-37(23)26-8-9-31-28(34-26)36-11-10-30-19-36/h1-11,14,19,23H,12-13,15-18,20H2,(H,32,38)(H,33,39)