About [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate
[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate (PubChem CID 155103096) has the molecular formula C21H21ClN8O6
and a molecular weight of 516.90 g/mol. Its IUPAC name is [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate.
Molecular Properties
| Compound Name | [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate |
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| PubChem CID | 155103096 |
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| Molecular Formula | C21H21ClN8O6 |
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| Molecular Weight | 516.90 g/mol |
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| Exact Mass | 516.13 |
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| IUPAC Name | [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate |
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| SMILES | CNC(=O)Oc1cc(Cl)nn2c(C(=O)NC(C)CCn3ncc4cc(OC)c([N+](=O)[O-])cc43)cnc12 |
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| InChI | InChI=1S/C21H21ClN8O6/c1-11(4-5-28-13-7-14(30(33)34)16(35-3)6-12(13)9-25-28)26-20(31)15-10-24-19-17(36-21(32)23-2)8-18(22)27-29(15)19/h6-11H,4-5H2,1-3H3,(H,23,32)(H,26,31) |
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| InChIKey | DIDMEIIYQCHWFC-UHFFFAOYSA-N |
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| XLogP | 2.58 |
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| TPSA | 167.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.90 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate?
The IUPAC name of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate (CID 155103096) is [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate.
What is the SMILES notation for [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate?
The canonical SMILES for [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate is CNC(=O)Oc1cc(Cl)nn2c(C(=O)NC(C)CCn3ncc4cc(OC)c([N+](=O)[O-])cc43)cnc12.
What is the InChIKey of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate?
The InChIKey is DIDMEIIYQCHWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O6/c1-11(4-5-28-13-7-14(30(33)34)16(35-3)6-12(13)9-25-28)26-20(31)15-10-24-19-17(36-21(32)23-2)8-18(22)27-29(15)19/h6-11H,4-5H2,1-3H3,(H,23,32)(H,26,31).
What are the key properties of [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate?
[6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate has a molecular weight of 516.90 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[4-(5-methoxy-6-nitroindazol-1-yl)butan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl] N-methylcarbamate is sourced from PubChem (CID 155103096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).