About [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118127159) has the molecular formula C23H22N6O2
and a molecular weight of 414.47 g/mol. Its IUPAC name is [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone |
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| PubChem CID | 118127159 |
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| Molecular Formula | C23H22N6O2 |
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| Molecular Weight | 414.47 g/mol |
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| Exact Mass | 414.18 |
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| IUPAC Name | [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone |
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| SMILES | C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2cc(OC)ccc2-n2nccn2)C1 |
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| InChI | InChI=1S/C23H22N6O2/c1-14-11-20(22-26-18-6-4-5-15(2)21(18)27-22)28(13-14)23(30)17-12-16(31-3)7-8-19(17)29-24-9-10-25-29/h4-10,12,20H,1,11,13H2,2-3H3,(H,26,27)/t20-/m0/s1 |
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| InChIKey | VIGULHTZAIBLNK-FQEVSTJZSA-N |
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| XLogP | 3.60 |
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| TPSA | 88.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 414.47 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (CID 118127159) is [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2cc(OC)ccc2-n2nccn2)C1.
What is the InChIKey of [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The InChIKey is VIGULHTZAIBLNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14-11-20(22-26-18-6-4-5-15(2)21(18)27-22)28(13-14)23(30)17-12-16(31-3)7-8-19(17)29-24-9-10-25-29/h4-10,12,20H,1,11,13H2,2-3H3,(H,26,27)/t20-/m0/s1.
What are the key properties of [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 414.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).