About 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 153386627) has the molecular formula C24H26N4O3
and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile |
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| PubChem CID | 153386627 |
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| Molecular Formula | C24H26N4O3 |
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| Molecular Weight | 418.50 g/mol |
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| Exact Mass | 418.20 |
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| IUPAC Name | 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile |
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| SMILES | Cc1c(C(=O)CN2C3CCC2[C@H](O)C3)cc(COCCC#N)n1-c1ccc(C#N)cc1 |
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| InChI | InChI=1S/C24H26N4O3/c1-16-21(24(30)14-27-19-7-8-22(27)23(29)12-19)11-20(15-31-10-2-9-25)28(16)18-5-3-17(13-26)4-6-18/h3-6,11,19,22-23,29H,2,7-8,10,12,14-15H2,1H3/t19?,22?,23-/m1/s1 |
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| InChIKey | MLRBBEZYVFOWNU-ZUEZHPSSSA-N |
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| XLogP | 2.87 |
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| TPSA | 102.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 418.50 |
| LogP ≤ 5 | 2.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 153386627) is 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2[C@H](O)C3)cc(COCCC#N)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The InChIKey is MLRBBEZYVFOWNU-ZUEZHPSSSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16-21(24(30)14-27-19-7-8-22(27)23(29)12-19)11-20(15-31-10-2-9-25)28(16)18-5-3-17(13-26)4-6-18/h3-6,11,19,22-23,29H,2,7-8,10,12,14-15H2,1H3/t19?,22?,23-/m1/s1.
What are the key properties of 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 418.50 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyanoethoxymethyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).