methyl 4-[2,5-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoyl]pyrrol-1-yl]butanoate

Systemtic Name: methyl 4-[2,5-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoyl]pyrrol-1-yl]butanoate Openeye Name: methyl 4-[2,5-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]pyrrol-1-yl]butanoate CAS Name: 4-[2,5-dimethyl-3-[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]-1-pyrrolyl]butanoic acid methyl ester IUPAC Name: methyl 4-[2,5-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]pyrrol-1-yl]butanoate Traditional Name: 4-[2,5-dimethyl-3-[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]pyrrol-1-yl]butyric acid methyl ester Formula: C21H30N5O3+ MolecularWeight: 400.4946

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCCC(=O)OC)C)C(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CC1=CC(=C(N1CCCC(=O)OC)C)C(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C21H29N5O3/c1-16-14-18(17(2)26(16)9-4-6-20(28)29-3)19(27)15-24-10-12-25(13-11-24)21-22-7-5-8-23-21/h5,7-8,14H,4,6,9-13,15H2,1-3H3/p+1