1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione
C47H41N20O6+ — CID 123175723
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(-[n+]5cc(OC)c6c(C(=O)C(=O)N7CCN(c8ncnc9ncccc89)CC7)c[nH]c6c5-n5ccnn5)nc5ncccc45)CC3)c12
InChIInChI=1S/C47H40N20O6/c1-26-55-25-67(59-26)43-35-33(31(72-2)22-52-43)29(20-50-35)37(68)45(70)64-18-14-62(15-19-64)42-28-7-5-9-49-40(28)57-47(58-42)65-23-32(73-3)34-30(21-51-36(34)44(65)66-11-10-56-60-66)38(69)46(71)63-16-12-61(13-17-63)41-27-6-4-8-48-39(27)53-24-54-41/h4-11,20-25H,12-19H2,1-3H3,(H,50,52,68)/p+1
InChIKeyUIFKJJMSGVXCCN-UHFFFAOYSA-O
MW981.98 g/mol
LogP1.55
Rot. Bonds11
About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 123175723) has the molecular formula C47H41N20O6+ and a molecular weight of 981.98 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione.
Molecular Properties
| Compound Name | 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione |
|---|---|
| PubChem CID | 123175723 |
| Molecular Formula | C47H41N20O6+ |
| Molecular Weight | 981.98 g/mol |
| Exact Mass | 981.35 |
| IUPAC Name | 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione |
| SMILES | COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(-[n+]5cc(OC)c6c(C(=O)C(=O)N7CCN(c8ncnc9ncccc89)CC7)c[nH]c6c5-n5ccnn5)nc5ncccc45)CC3)c12 |
| InChI | InChI=1S/C47H40N20O6/c1-26-55-25-67(59-26)43-35-33(31(72-2)22-52-43)29(20-50-35)37(68)45(70)64-18-14-62(15-19-64)42-28-7-5-9-49-40(28)57-47(58-42)65-23-32(73-3)34-30(21-51-36(34)44(65)66-11-10-56-60-66)38(69)46(71)63-16-12-61(13-17-63)41-27-6-4-8-48-39(27)53-24-54-41/h4-11,20-25H,12-19H2,1-3H3,(H,50,52,68)/p+1 |
| InChIKey | UIFKJJMSGVXCCN-UHFFFAOYSA-O |
| XLogP | 1.55 |
| TPSA | 286.81 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 981.98 |
| LogP ≤ 5 | 1.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione (CID 123175723) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(-[n+]5cc(OC)c6c(C(=O)C(=O)N7CCN(c8ncnc9ncccc89)CC7)c[nH]c6c5-n5ccnn5)nc5ncccc45)CC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is UIFKJJMSGVXCCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H40N20O6/c1-26-55-25-67(59-26)43-35-33(31(72-2)22-52-43)29(20-50-35)37(68)45(70)64-18-14-62(15-19-64)42-28-7-5-9-49-40(28)57-47(58-42)65-23-32(73-3)34-30(21-51-36(34)44(65)66-11-10-56-60-66)38(69)46(71)63-16-12-61(13-17-63)41-27-6-4-8-48-39(27)53-24-54-41/h4-11,20-25H,12-19H2,1-3H3,(H,50,52,68)/p+1.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 981.98 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-[4-methoxy-3-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 123175723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123175723 — identifiers, structure, computed properties (public domain)
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