methyl 4-[(3S)-2,5-bis(oxidanylidene)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate

Systemtic Name: methyl 4-[(3S)-2,5-bis(oxidanylidene)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Openeye Name: methyl 4-[(3S)-2,5-dioxo-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate CAS Name: 4-[(3S)-2,5-dioxo-3-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]-1-pyrrolidinyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(3S)-2,5-dioxo-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Traditional Name: 4-[(3S)-2,5-diketo-3-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]pyrrolidino]benzoic acid methyl ester Formula: C20H22N5O4+ MolecularWeight: 396.41978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H21N5O4/c1-29-19(28)14-3-5-15(6-4-14)25-17(26)13-16(18(25)27)23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,16H,9-13H2,1H3/p+1/t16-/m0/s1