methyl 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]propanoate

Systemtic Name: methyl 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]propanoate Openeye Name: methyl 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-benzyl-amino]propanoate CAS Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-(phenylmethyl)amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-benzylamino]propanoate Traditional Name: 3-[benzyl-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]propionic acid methyl ester Formula: C27H30N6O6 MolecularWeight: 534.5637

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN(CC1=CC=CC=C1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)CCN(CC1=CC=CC=C1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H30N6O6/c1-37-24(34)9-10-32(17-20-5-3-2-4-6-20)27-25(33(35)36)26(28-18-29-27)31-13-11-30(12-14-31)16-21-7-8-22-23(15-21)39-19-38-22/h2-8,15,18H,9-14,16-17,19H2,1H3