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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)

C108H134F6N24O27S — CID 158088018

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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158088018) has the molecular formula C108H134F6N24O27S and a molecular weight of 2346.46 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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158088018
• Molecular Formula: C108H134F6N24O27S
• Molecular Weight: 2346.46 g/mol
• Exact Mass: 2344.95
• 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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C=O)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.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N5O7.C23H33N5O6.C19H26N4O4S.C17H21N5O3.C16H19N5O3.2C2HF3O2/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;1-6-7-8-23-15(16(25)28-5)14(13-24)20-17(23)21-9-11-22(12-10-21)18(26)27-19(2,3)4;1-4-5-8-22-14-12(19-17(22)21-9-6-18-7-10-21)11-13(16(24)25-3)20(2)15(14)23;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;2*3-2(4,5)1(6)7/h8-12,18H,13-17,19H2,1-5H3;15H,10-14H2,1-7H3,(H,25,29);13H,8-12H2,1-5H3;11,18H,6-10H2,1-3H3;10,17H,5-9H2,1-2H3,(H,18,22);2*(H,6,7)
• InChIKey: RNQBHUVAXLYPSM-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 569.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 21
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.46
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 158088018) 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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C=O)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.CC#CCn1c(N2CCNCC2)nc2cc(C(=O)OC)n(C)c(=O)c21.O=C(O)C(F)(F)F.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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RNQBHUVAXLYPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7.C23H33N5O6.C19H26N4O4S.C17H21N5O3.C16H19N5O3.2C2HF3O2/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;1-6-7-8-23-15(16(25)28-5)14(13-24)20-17(23)21-9-11-22(12-10-21)18(26)27-19(2,3)4;1-4-5-8-22-14-12(19-17(22)21-9-6-18-7-10-21)11-13(16(24)25-3)20(2)15(14)23;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;2*3-2(4,5)1(6)7/h8-12,18H,13-17,19H2,1-5H3;15H,10-14H2,1-7H3,(H,25,29);13H,8-12H2,1-5H3;11,18H,6-10H2,1-3H3;10,17H,5-9H2,1-2H3,(H,18,22);2*(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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2346.46 g/mol, XLogP of 8.55, 21 rotatable bonds, 6 hydrogen bond donors, and 45 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-formyl-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;methyl 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158088018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).