About N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide
N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide (PubChem CID 118463965) has the molecular formula C33H32N8O2
and a molecular weight of 572.67 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide.
Molecular Properties
| Compound Name | N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide |
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| PubChem CID | 118463965 |
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| Molecular Formula | C33H32N8O2 |
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| Molecular Weight | 572.67 g/mol |
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| Exact Mass | 572.26 |
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| IUPAC Name | N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide |
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| SMILES | O=C(NCCCn1ccnc1)c1ccc2nc(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c(-c3ccccc3)nc2c1 |
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| InChI | InChI=1S/C33H32N8O2/c42-32(35-15-6-17-39-20-16-34-22-39)24-11-12-26-28(21-24)36-30(23-7-2-1-3-8-23)31(37-26)40-18-13-25(14-19-40)41-29-10-5-4-9-27(29)38-33(41)43/h1-5,7-12,16,20-22,25H,6,13-15,17-19H2,(H,35,42)(H,38,43) |
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| InChIKey | YTFZLFLNARVLIU-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 113.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.67 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide (CID 118463965) is N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide?
The InChIKey is YTFZLFLNARVLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O2/c42-32(35-15-6-17-39-20-16-34-22-39)24-11-12-26-28(21-24)36-30(23-7-2-1-3-8-23)31(37-26)40-18-13-25(14-19-40)41-29-10-5-4-9-27(29)38-33(41)43/h1-5,7-12,16,20-22,25H,6,13-15,17-19H2,(H,35,42)(H,38,43).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).