About methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate
methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate (PubChem CID 164914200) has the molecular formula C23H33N3O6
and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate |
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| PubChem CID | 164914200 |
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| Molecular Formula | C23H33N3O6 |
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| Molecular Weight | 447.53 g/mol |
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| Exact Mass | 447.24 |
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| IUPAC Name | methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate |
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| SMILES | COC(=O)CC(=O)C12CCC(NC(=O)Cn3nc(C(C)C)c(OCC(C)C)cc3=O)(C1)C2 |
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| InChI | InChI=1S/C23H33N3O6/c1-14(2)11-32-16-8-19(29)26(25-21(16)15(3)4)10-18(28)24-23-7-6-22(12-23,13-23)17(27)9-20(30)31-5/h8,14-15H,6-7,9-13H2,1-5H3,(H,24,28) |
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| InChIKey | QYHBBLARPDORJV-UHFFFAOYSA-N |
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| XLogP | 1.96 |
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| TPSA | 116.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.53 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate (CID 164914200) is methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate is COC(=O)CC(=O)C12CCC(NC(=O)Cn3nc(C(C)C)c(OCC(C)C)cc3=O)(C1)C2.
What is the InChIKey of methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate?
The InChIKey is QYHBBLARPDORJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-14(2)11-32-16-8-19(29)26(25-21(16)15(3)4)10-18(28)24-23-7-6-22(12-23,13-23)17(27)9-20(30)31-5/h8,14-15H,6-7,9-13H2,1-5H3,(H,24,28).
What are the key properties of methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate?
methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate has a molecular weight of 447.53 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-3-oxopropanoate is sourced from PubChem (CID 164914200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).