About 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride (PubChem CID 70122052) has the molecular formula C27H25Cl3N6O2
and a molecular weight of 571.90 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride.
Molecular Properties
| Compound Name | 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride |
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| PubChem CID | 70122052 |
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| Molecular Formula | C27H25Cl3N6O2 |
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| Molecular Weight | 571.90 g/mol |
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| Exact Mass | 570.11 |
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| IUPAC Name | 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride |
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| SMILES | Cl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1 |
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| InChI | InChI=1S/C27H23ClN6O2.2ClH/c28-22-3-1-4-23(12-22)34-10-9-32(18-27(34)35)17-24-14-31-19-33(24)16-20-6-7-21(13-29)26(11-20)36-25-5-2-8-30-15-25;;/h1-8,11-12,14-15,19H,9-10,16-18H2;2*1H |
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| InChIKey | QFNDWFVKQQGUEO-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 87.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.90 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride (CID 70122052) is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
The InChIKey is QFNDWFVKQQGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2.2ClH/c28-22-3-1-4-23(12-22)34-10-9-32(18-27(34)35)17-24-14-31-19-33(24)16-20-6-7-21(13-29)26(11-20)36-25-5-2-8-30-15-25;;/h1-8,11-12,14-15,19H,9-10,16-18H2;2*1H.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride has a molecular weight of 571.90 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride is sourced from PubChem (CID 70122052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).