N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide

Systemtic Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide Openeye Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide CAS Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1-imidazolyl)-4-pyrimidinyl]-2-azepanecarboxamide IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide Traditional Name: N-homopiperonyl-1-(2-imidazol-1-ylpyrimidin-4-yl)azepane-2-carboxamide Formula: C23H26N6O3 MolecularWeight: 434.49094

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(N(CC1)C2=NC(=NC=C2)N3C=CN=C3)C(=O)NCCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCC(N(CC1)C2=NC(=NC=C2)N3C=CN=C3)C(=O)NCCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H26N6O3/c30-22(25-9-7-17-5-6-19-20(14-17)32-16-31-19)18-4-2-1-3-12-29(18)21-8-10-26-23(27-21)28-13-11-24-15-28/h5-6,8,10-11,13-15,18H,1-4,7,9,12,16H2,(H,25,30)