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
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-(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
SMILESCC#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
InChIInChI=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)
InChIKeyKOPVQNFZJCYJCL-UHFFFAOYSA-N
MW2313.57 g/mol
LogP9.81
Rot. Bonds22
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).
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Sources
- PubChem CID 158858662 — identifiers, structure, computed properties (public domain)
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