About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58995003) has the molecular formula C30H39N5O2
and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide |
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| PubChem CID | 58995003 |
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| Molecular Formula | C30H39N5O2 |
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| Molecular Weight | 501.68 g/mol |
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| Exact Mass | 501.31 |
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| IUPAC Name | N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide |
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| SMILES | C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(C)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1 |
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| InChI | InChI=1S/C30H39N5O2/c1-5-24-21-31-27(32-24)28(36)33-26-7-6-23(20-25(26)22-8-10-29(2,3)11-9-22)30(12-18-37-19-13-30)35-16-14-34(4)15-17-35/h1,6-8,20-21H,9-19H2,2-4H3,(H,31,32)(H,33,36) |
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| InChIKey | JIRMXKIKXUEUOF-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 73.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 501.68 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58995003) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(C)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is JIRMXKIKXUEUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-5-24-21-31-27(32-24)28(36)33-26-7-6-23(20-25(26)22-8-10-29(2,3)11-9-22)30(12-18-37-19-13-30)35-16-14-34(4)15-17-35/h1,6-8,20-21H,9-19H2,2-4H3,(H,31,32)(H,33,36).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 501.68 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).