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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
C110H136F6N22O27S — CID 158855926
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCCCC2)nc2cc(C(=O)OC)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cc(C(=O)OC)n(C)c(=O)c21.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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O7.C23H33N5O6.C19H26N4O4S.C18H22N4O3.C17H20N4O3.2C2HF3O2/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;1-4-5-11-22-15-13(19-18(22)21-9-7-6-8-10-21)12-14(17(24)25-3)20(2)16(15)23;1-3-4-10-21-14-12(11-13(16(23)24-2)18-15(14)22)19-17(21)20-8-6-5-7-9-20;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;12H,6-11H2,1-3H3;11H,5-10H2,1-2H3,(H,18,22);2*(H,6,7)
InChIKeyIWMQPPPVOKUNJR-UHFFFAOYSA-N
MW2344.48 g/mol
LogP11.71
Rot. Bonds21
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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158855926) has the molecular formula C110H136F6N22O27S and a molecular weight of 2344.48 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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) |
|---|---|
| PubChem CID | 158855926 |
| Molecular Formula | C110H136F6N22O27S |
| Molecular Weight | 2344.48 g/mol |
| Exact Mass | 2342.96 |
| 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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) |
| SMILES | CC#CCn1c(N2CCCCC2)nc2cc(C(=O)OC)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cc(C(=O)OC)n(C)c(=O)c21.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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
| InChI | InChI=1S/C29H33N5O7.C23H33N5O6.C19H26N4O4S.C18H22N4O3.C17H20N4O3.2C2HF3O2/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;1-4-5-11-22-15-13(19-18(22)21-9-7-6-8-10-21)12-14(17(24)25-3)20(2)16(15)23;1-3-4-10-21-14-12(11-13(16(23)24-2)18-15(14)22)19-17(21)20-8-6-5-7-9-20;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;12H,6-11H2,1-3H3;11H,5-10H2,1-2H3,(H,18,22);2*(H,6,7) |
| InChIKey | IWMQPPPVOKUNJR-UHFFFAOYSA-N |
| XLogP | 11.71 |
| TPSA | 545.27 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 166 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2344.48 |
| LogP ≤ 5 | 11.71 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 43 |
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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 158855926) 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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2cc(C(=O)OC)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cc(C(=O)OC)n(C)c(=O)c21.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.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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWMQPPPVOKUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7.C23H33N5O6.C19H26N4O4S.C18H22N4O3.C17H20N4O3.2C2HF3O2/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;1-4-5-11-22-15-13(19-18(22)21-9-7-6-8-10-21)12-14(17(24)25-3)20(2)16(15)23;1-3-4-10-21-14-12(11-13(16(23)24-2)18-15(14)22)19-17(21)20-8-6-5-7-9-20;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;12H,6-11H2,1-3H3;11H,5-10H2,1-2H3,(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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2344.48 g/mol, XLogP of 11.71, 21 rotatable bonds, 4 hydrogen bond donors, and 43 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-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-but-2-ynyl-4-oxo-2-piperidin-1-yl-5H-imidazo[4,5-c]pyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158855926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158855926 — identifiers, structure, computed properties (public domain)
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