8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]sulfanylquinoline

Systemtic Name: 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]sulfanylquinoline Openeye Name: 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]sulfanylquinoline CAS Name: 8-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]thio]quinoline IUPAC Name: 8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]sulfanylquinoline Traditional Name: 8-[[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]thio]quinoline Formula: C25H22N6O4S MolecularWeight: 502.54498

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)SC5=CC=CC6=C5N=CC=C6)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)SC5=CC=CC6=C5N=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C25H22N6O4S/c32-31(33)23-24(27-15-28-25(23)36-21-5-1-3-18-4-2-8-26-22(18)21)30-11-9-29(10-12-30)14-17-6-7-19-20(13-17)35-16-34-19/h1-8,13,15H,9-12,14,16H2