About (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide
(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide (PubChem CID 118453221) has the molecular formula C25H30N8O3
and a molecular weight of 490.57 g/mol. Its IUPAC name is (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide.
Molecular Properties
| Compound Name | (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide |
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| PubChem CID | 118453221 |
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| Molecular Formula | C25H30N8O3 |
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| Molecular Weight | 490.57 g/mol |
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| Exact Mass | 490.24 |
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| IUPAC Name | (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide |
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| SMILES | CNC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1 |
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| InChI | InChI=1S/C25H30N8O3/c1-26-22(34)11-5-3-4-10-20(29-23(35)16-33-13-12-28-32-33)24-27-15-21(30-24)18-14-17-8-6-7-9-19(17)31-25(18)36-2/h6-9,12-15,20H,3-5,10-11,16H2,1-2H3,(H,26,34)(H,27,30)(H,29,35)/t20-/m0/s1 |
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| InChIKey | UYWMTDXWPYQHFD-FQEVSTJZSA-N |
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| XLogP | 2.78 |
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| TPSA | 139.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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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 | 490.57 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 3 |
| 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 (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide?
The IUPAC name of (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide (CID 118453221) is (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide.
What is the SMILES notation for (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide?
The canonical SMILES for (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide is CNC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide?
The InChIKey is UYWMTDXWPYQHFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-26-22(34)11-5-3-4-10-20(29-23(35)16-33-13-12-28-32-33)24-27-15-21(30-24)18-14-17-8-6-7-9-19(17)31-25(18)36-2/h6-9,12-15,20H,3-5,10-11,16H2,1-2H3,(H,26,34)(H,27,30)(H,29,35)/t20-/m0/s1.
What are the key properties of (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide?
(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide has a molecular weight of 490.57 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide is sourced from PubChem (CID 118453221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).