methyl 4-[5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate

Systemtic Name: methyl 4-[5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate Openeye Name: methyl 4-[5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate CAS Name: 4-[5-[[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate Traditional Name: 4-[5-[[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester Formula: C20H23N6O3+ MolecularWeight: 395.43502

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)C[NH+]3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)C[NH+]3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H22N6O3/c1-28-19(27)16-6-4-15(5-7-16)18-23-17(29-24-18)14-25-10-3-11-26(13-12-25)20-21-8-2-9-22-20/h2,4-9H,3,10-14H2,1H3/p+1