About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874602) has the molecular formula C29H38N6O2
and a molecular weight of 502.66 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
Molecular Properties
| Compound Name | 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide |
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| PubChem CID | 24874602 |
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| Molecular Formula | C29H38N6O2 |
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| Molecular Weight | 502.66 g/mol |
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| Exact Mass | 502.31 |
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| IUPAC Name | 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide |
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| SMILES | CN1CCN(C2(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCC(C)(C)CC4)c3)CCOCC2)CC1 |
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| InChI | InChI=1S/C29H38N6O2/c1-28(2)8-6-21(7-9-28)24-18-22(4-5-25(24)33-27(36)26-31-20-23(19-30)32-26)29(10-16-37-17-11-29)35-14-12-34(3)13-15-35/h4-6,18,20H,7-17H2,1-3H3,(H,31,32)(H,33,36) |
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| InChIKey | VKVMJFMNNAMTJR-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 97.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.66 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874602) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is CN1CCN(C2(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCC(C)(C)CC4)c3)CCOCC2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is VKVMJFMNNAMTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-28(2)8-6-21(7-9-28)24-18-22(4-5-25(24)33-27(36)26-31-20-23(19-30)32-26)29(10-16-37-17-11-29)35-14-12-34(3)13-15-35/h4-6,18,20H,7-17H2,1-3H3,(H,31,32)(H,33,36).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).