About cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 58415073) has the molecular formula C24H26ClN5O4
and a molecular weight of 483.96 g/mol. Its IUPAC name is cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
Molecular Properties
| Compound Name | cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate |
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| PubChem CID | 58415073 |
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| Molecular Formula | C24H26ClN5O4 |
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| Molecular Weight | 483.96 g/mol |
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| Exact Mass | 483.17 |
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| IUPAC Name | cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate |
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| SMILES | [C-]#[N+]c1ccc(Nc2ncnc(OC3CC4COCC(C3)N4C(=O)OC3CCC3)c2C)c(Cl)c1 |
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| InChI | InChI=1S/C24H26ClN5O4/c1-14-22(29-21-7-6-15(26-2)8-20(21)25)27-13-28-23(14)33-19-9-16-11-32-12-17(10-19)30(16)24(31)34-18-4-3-5-18/h6-8,13,16-19H,3-5,9-12H2,1H3,(H,27,28,29) |
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| InChIKey | AOGAGDBFMYEXPW-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 90.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.96 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 58415073) is cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OC3CC4COCC(C3)N4C(=O)OC3CCC3)c2C)c(Cl)c1.
What is the InChIKey of cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AOGAGDBFMYEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-14-22(29-21-7-6-15(26-2)8-20(21)25)27-13-28-23(14)33-19-9-16-11-32-12-17(10-19)30(16)24(31)34-18-4-3-5-18/h6-8,13,16-19H,3-5,9-12H2,1H3,(H,27,28,29).
What are the key properties of cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 483.96 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 58415073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).