About N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (PubChem CID 21103180) has the molecular formula C37H36N6O2
and a molecular weight of 596.74 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.
Molecular Properties
| Compound Name | N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide |
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| PubChem CID | 21103180 |
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| Molecular Formula | C37H36N6O2 |
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| Molecular Weight | 596.74 g/mol |
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| Exact Mass | 596.29 |
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| IUPAC Name | N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide |
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| SMILES | Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(C(=O)NCCO)ccc4nc3-c3ccccc3)cc2)CC1 |
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| InChI | InChI=1S/C37H36N6O2/c1-25-39-32-9-5-6-10-34(32)43(25)30-17-20-42(21-18-30)24-26-11-13-28(14-12-26)36-35(27-7-3-2-4-8-27)40-31-16-15-29(23-33(31)41-36)37(45)38-19-22-44/h2-16,23,30,44H,17-22,24H2,1H3,(H,38,45) |
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| InChIKey | GPMLDEOTSJDCRV-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 96.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.74 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (CID 21103180) is N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(C(=O)NCCO)ccc4nc3-c3ccccc3)cc2)CC1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The InChIKey is GPMLDEOTSJDCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O2/c1-25-39-32-9-5-6-10-34(32)43(25)30-17-20-42(21-18-30)24-26-11-13-28(14-12-26)36-35(27-7-3-2-4-8-27)40-31-16-15-29(23-33(31)41-36)37(45)38-19-22-44/h2-16,23,30,44H,17-22,24H2,1H3,(H,38,45).
What are the key properties of N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 21103180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).