methyl 3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-propan-2-yl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate

Systemtic Name: methyl 3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-propan-2-yl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate Openeye Name: methyl 3-(2-amino-2-oxo-ethyl)-4-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-isopropyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate CAS Name: 3-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-4-[2-(1-imidazolyl)-6-propan-2-yl-4-pyrimidinyl]-1-piperazin-4-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-4-ium-1-carboxylate Traditional Name: 3-(2-amino-2-keto-ethyl)-4-(2-imidazol-1-yl-6-isopropyl-pyrimidin-4-yl)-4-veratryl-piperazin-4-ium-1-carboxylic acid methyl ester Formula: C27H36N7O5+ MolecularWeight: 538.61864

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)OC)CC4=CC(=C(C=C4)OC)OC

Isomeric SMILES

CC(C)C1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)OC)CC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H35N7O5/c1-18(2)21-14-25(31-26(30-21)33-9-8-29-17-33)34(16-19-6-7-22(37-3)23(12-19)38-4)11-10-32(27(36)39-5)15-20(34)13-24(28)35/h6-9,12,14,17-18,20H,10-11,13,15-16H2,1-5H3,(H-,28,35)/p+1