About [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
[2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol (PubChem CID 66602206) has the molecular formula C29H26N6O4
and a molecular weight of 522.57 g/mol. Its IUPAC name is [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol.
Molecular Properties
| Compound Name | [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol |
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| PubChem CID | 66602206 |
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| Molecular Formula | C29H26N6O4 |
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| Molecular Weight | 522.57 g/mol |
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| Exact Mass | 522.20 |
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| IUPAC Name | [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol |
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| SMILES | COc1ccc2nc(-c3ccc(OCCCOc4ccc(-c5nc6ccc(CO)cc6[nH]5)nc4)cn3)[nH]c2c1 |
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| InChI | InChI=1S/C29H26N6O4/c1-37-19-4-8-23-27(14-19)35-29(33-23)25-10-6-21(16-31-25)39-12-2-11-38-20-5-9-24(30-15-20)28-32-22-7-3-18(17-36)13-26(22)34-28/h3-10,13-16,36H,2,11-12,17H2,1H3,(H,32,34)(H,33,35) |
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| InChIKey | FESIIJLNBRSWRG-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 131.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.57 |
| LogP ≤ 5 | 4.91 |
| 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 [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The IUPAC name of [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol (CID 66602206) is [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol.
What is the SMILES notation for [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The canonical SMILES for [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol is COc1ccc2nc(-c3ccc(OCCCOc4ccc(-c5nc6ccc(CO)cc6[nH]5)nc4)cn3)[nH]c2c1.
What is the InChIKey of [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The InChIKey is FESIIJLNBRSWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-37-19-4-8-23-27(14-19)35-29(33-23)25-10-6-21(16-31-25)39-12-2-11-38-20-5-9-24(30-15-20)28-32-22-7-3-18(17-36)13-26(22)34-28/h3-10,13-16,36H,2,11-12,17H2,1H3,(H,32,34)(H,33,35).
What are the key properties of [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
[2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol has a molecular weight of 522.57 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[3-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol is sourced from PubChem (CID 66602206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).