About 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56673567) has the molecular formula C32H32ClN5O
and a molecular weight of 538.10 g/mol. Its IUPAC name is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 56673567 |
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| Molecular Formula | C32H32ClN5O |
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| Molecular Weight | 538.10 g/mol |
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| Exact Mass | 537.23 |
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| IUPAC Name | 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)C2CCN(Cc3cccc(Cl)c3)C2=O)cc1 |
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| InChI | InChI=1S/C32H32ClN5O/c33-29-10-4-8-28(18-29)22-37-17-15-31(32(37)39)36(16-5-9-25-6-2-1-3-7-25)23-30-20-35-24-38(30)21-27-13-11-26(19-34)12-14-27/h1-4,6-8,10-14,18,20,24,31H,5,9,15-17,21-23H2 |
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| InChIKey | WASCAVIAFHINFK-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 65.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.10 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56673567) is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)C2CCN(Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is WASCAVIAFHINFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O/c33-29-10-4-8-28(18-29)22-37-17-15-31(32(37)39)36(16-5-9-25-6-2-1-3-7-25)23-30-20-35-24-38(30)21-27-13-11-26(19-34)12-14-27/h1-4,6-8,10-14,18,20,24,31H,5,9,15-17,21-23H2.
What are the key properties of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 538.10 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56673567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).