diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid

C95H114FN19O24 — CID 161261262

About diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid

diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid (PubChem CID 161261262) has the molecular formula C95H114FN19O24 and a molecular weight of 1925.06 g/mol. Its IUPAC name is diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid.

Molecular Properties

• Compound Name: diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid
• PubChem CID: 161261262
• Molecular Formula: C95H114FN19O24
• Molecular Weight: 1925.06 g/mol
• Exact Mass: 1923.83
• IUPAC Name: diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid
• SMILES: CCOC(=O)c1ccc(F)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(N)c1.CCOC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc1n2CCN(C(=O)OCC)C1.CCOC(=O)c1ccc2c(c1)nc1n2CCN(C)C1.CCOC(=O)c1ccc2c(c1)nc1n2CCNC1.O=C(O)c1ccc2c(c1)nc1n2CCNC1
• InChI: InChI=1S/C16H21N3O6.C16H19N3O4.C16H23N3O4.C14H17N3O2.C13H15N3O2.C11H11N3O2.C9H8FNO4/c1-3-24-15(20)12-5-6-13(14(11-12)19(22)23)17-7-9-18(10-8-17)16(21)25-4-2;1-3-22-15(20)11-5-6-13-12(9-11)17-14-10-18(7-8-19(13)14)16(21)23-4-2;1-3-22-15(20)12-5-6-14(13(17)11-12)18-7-9-19(10-8-18)16(21)23-4-2;1-3-19-14(18)10-4-5-12-11(8-10)15-13-9-16(2)6-7-17(12)13;1-2-18-13(17)9-3-4-11-10(7-9)15-12-8-14-5-6-16(11)12;15-11(16)7-1-2-9-8(5-7)13-10-6-12-3-4-14(9)10;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h5-6,11H,3-4,7-10H2,1-2H3;5-6,9H,3-4,7-8,10H2,1-2H3;5-6,11H,3-4,7-10,17H2,1-2H3;4-5,8H,3,6-7,9H2,1-2H3;3-4,7,14H,2,5-6,8H2,1H3;1-2,5,12H,3-4,6H2,(H,15,16);3-5H,2H2,1H3
• InChIKey: VCOQLQWYZDRPCE-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 501.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.06
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid?

The IUPAC name of diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid (CID 161261262) is diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid.

What is the SMILES notation for diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid?

The canonical SMILES for diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid is CCOC(=O)c1ccc(F)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(N)c1.CCOC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc1n2CCN(C(=O)OCC)C1.CCOC(=O)c1ccc2c(c1)nc1n2CCN(C)C1.CCOC(=O)c1ccc2c(c1)nc1n2CCNC1.O=C(O)c1ccc2c(c1)nc1n2CCNC1.

What is the InChIKey of diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid?

The InChIKey is VCOQLQWYZDRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6.C16H19N3O4.C16H23N3O4.C14H17N3O2.C13H15N3O2.C11H11N3O2.C9H8FNO4/c1-3-24-15(20)12-5-6-13(14(11-12)19(22)23)17-7-9-18(10-8-17)16(21)25-4-2;1-3-22-15(20)11-5-6-13-12(9-11)17-14-10-18(7-8-19(13)14)16(21)23-4-2;1-3-22-15(20)12-5-6-14(13(17)11-12)18-7-9-19(10-8-18)16(21)23-4-2;1-3-19-14(18)10-4-5-12-11(8-10)15-13-9-16(2)6-7-17(12)13;1-2-18-13(17)9-3-4-11-10(7-9)15-12-8-14-5-6-16(11)12;15-11(16)7-1-2-9-8(5-7)13-10-6-12-3-4-14(9)10;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h5-6,11H,3-4,7-10H2,1-2H3;5-6,9H,3-4,7-8,10H2,1-2H3;5-6,11H,3-4,7-10,17H2,1-2H3;4-5,8H,3,6-7,9H2,1-2H3;3-4,7,14H,2,5-6,8H2,1H3;1-2,5,12H,3-4,6H2,(H,15,16);3-5H,2H2,1H3.

What are the key properties of diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid?

diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid has a molecular weight of 1925.06 g/mol, XLogP of 11.68, 20 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;ethyl 4-(2-amino-4-ethoxycarbonylphenyl)piperazine-1-carboxylate;ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate;ethyl 4-fluoro-3-nitrobenzoate;ethyl 2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;ethyl 1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylate;1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carboxylic acid is sourced from PubChem (CID 161261262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).