5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid

C108H140F3N23O27S2 — CID 158858662

About 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid

5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158858662) has the molecular formula C108H140F3N23O27S2 and a molecular weight of 2313.57 g/mol. Its IUPAC name is 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 158858662
• Molecular Formula: C108H140F3N23O27S2
• Molecular Weight: 2313.57 g/mol
• Exact Mass: 2311.97
• IUPAC Name: 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)O)c1C(=O)SC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(CO)c1C(=O)SC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(C(=O)OC)n(C(=O)OCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(C(OC)(OC)OC)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)[nH]c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N5O7.C23H33N5O6.C19H26N4O5S.C19H28N4O4S.C16H19N5O3.C2HF3O2/c1-6-7-13-33-23-21(30-26(33)31-14-16-32(17-15-31)27(37)41-29(2,3)4)18-22(25(36)39-5)34(24(23)35)28(38)40-19-20-11-9-8-10-12-20;1-8-9-10-28-18-16(15-17(25-19(18)29)23(31-5,32-6)33-7)24-20(28)26-11-13-27(14-12-26)21(30)34-22(2,3)4;1-6-7-8-23-14(16(26)29-5)13(15(24)25)20-17(23)21-9-11-22(12-10-21)18(27)28-19(2,3)4;1-6-7-8-23-15(16(25)28-5)14(13-24)20-17(23)21-9-11-22(12-10-21)18(26)27-19(2,3)4;1-3-4-7-21-13-11(10-12(15(23)24-2)18-14(13)22)19-16(21)20-8-5-17-6-9-20;3-2(4,5)1(6)7/h8-12,18H,13-17,19H2,1-5H3;15H,10-14H2,1-7H3,(H,25,29);8-12H2,1-5H3,(H,24,25);24H,8-13H2,1-5H3;10,17H,5-9H2,1-2H3,(H,18,22);(H,6,7)
• InChIKey: KOPVQNFZJCYJCL-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 558.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 22
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.57
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid (CID 158858662) is 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)O)c1C(=O)SC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(CO)c1C(=O)SC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(C(=O)OC)n(C(=O)OCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(C(OC)(OC)OC)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)[nH]c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is KOPVQNFZJCYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7.C23H33N5O6.C19H26N4O5S.C19H28N4O4S.C16H19N5O3.C2HF3O2/c1-6-7-13-33-23-21(30-26(33)31-14-16-32(17-15-31)27(37)41-29(2,3)4)18-22(25(36)39-5)34(24(23)35)28(38)40-19-20-11-9-8-10-12-20;1-8-9-10-28-18-16(15-17(25-19(18)29)23(31-5,32-6)33-7)24-20(28)26-11-13-27(14-12-26)21(30)34-22(2,3)4;1-6-7-8-23-14(16(26)29-5)13(15(24)25)20-17(23)21-9-11-22(12-10-21)18(27)28-19(2,3)4;1-6-7-8-23-15(16(25)28-5)14(13-24)20-17(23)21-9-11-22(12-10-21)18(26)27-19(2,3)4;1-3-4-7-21-13-11(10-12(15(23)24-2)18-14(13)22)19-16(21)20-8-5-17-6-9-20;3-2(4,5)1(6)7/h8-12,18H,13-17,19H2,1-5H3;15H,10-14H2,1-7H3,(H,25,29);8-12H2,1-5H3,(H,24,25);24H,8-13H2,1-5H3;10,17H,5-9H2,1-2H3,(H,18,22);(H,6,7).

What are the key properties of 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid?

5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 2313.57 g/mol, XLogP of 9.81, 22 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-benzyl 6-O-methyl 3-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoimidazo[4,5-c]pyridine-5,6-dicarboxylate;tert-butyl 4-[1-but-2-ynyl-4-(hydroxymethyl)-5-methylsulfanylcarbonylimidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-6-(trimethoxymethyl)-5H-imidazo[4,5-c]pyridin-2-yl]piperazine-1-carboxylate;1-but-2-ynyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-methylsulfanylcarbonylimidazole-4-carboxylic acid;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158858662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).