About 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (PubChem CID 21250293) has the molecular formula C26H31N5O2
and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide |
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| PubChem CID | 21250293 |
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| Molecular Formula | C26H31N5O2 |
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| Molecular Weight | 445.57 g/mol |
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| Exact Mass | 445.25 |
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| IUPAC Name | 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N4CCCCC4)ccc3n(C)c2=O)cc1 |
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| InChI | InChI=1S/C26H31N5O2/c1-26(2,25(33)31-13-5-4-6-14-31)19-11-12-22-20(16-19)29-21(24(32)30(22)3)15-17-7-9-18(10-8-17)23(27)28/h7-12,16H,4-6,13-15H2,1-3H3,(H3,27,28) |
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| InChIKey | ZZLHKGIGMFVTHQ-UHFFFAOYSA-N |
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| XLogP | 3.10 |
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| TPSA | 105.07 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 | 33 |
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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 | 445.57 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (CID 21250293) is 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N4CCCCC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The InChIKey is ZZLHKGIGMFVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,25(33)31-13-5-4-6-14-31)19-11-12-22-20(16-19)29-21(24(32)30(22)3)15-17-7-9-18(10-8-17)23(27)28/h7-12,16H,4-6,13-15H2,1-3H3,(H3,27,28).
What are the key properties of 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide has a molecular weight of 445.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-7-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 21250293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).