About 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine
3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine (PubChem CID 22128537) has the molecular formula C34H39N3O5
and a molecular weight of 569.70 g/mol. Its IUPAC name is 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine.
Molecular Properties
| Compound Name | 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine |
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| PubChem CID | 22128537 |
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| Molecular Formula | C34H39N3O5 |
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| Molecular Weight | 569.70 g/mol |
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| Exact Mass | 569.29 |
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| IUPAC Name | 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine |
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| SMILES | COc1ccccc1COCCCOc1ccc(C2C(OCc3cccnc3)CNCC2OCc2cccnc2)cc1 |
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| InChI | InChI=1S/C34H39N3O5/c1-38-31-10-3-2-9-29(31)25-39-17-6-18-40-30-13-11-28(12-14-30)34-32(41-23-26-7-4-15-35-19-26)21-37-22-33(34)42-24-27-8-5-16-36-20-27/h2-5,7-16,19-20,32-34,37H,6,17-18,21-25H2,1H3 |
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| InChIKey | OKFFIYMVFYQAOA-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 83.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.70 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| 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 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine?
The IUPAC name of 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine (CID 22128537) is 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine.
What is the SMILES notation for 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine?
The canonical SMILES for 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine is COc1ccccc1COCCCOc1ccc(C2C(OCc3cccnc3)CNCC2OCc2cccnc2)cc1.
What is the InChIKey of 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine?
The InChIKey is OKFFIYMVFYQAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-38-31-10-3-2-9-29(31)25-39-17-6-18-40-30-13-11-28(12-14-30)34-32(41-23-26-7-4-15-35-19-26)21-37-22-33(34)42-24-27-8-5-16-36-20-27/h2-5,7-16,19-20,32-34,37H,6,17-18,21-25H2,1H3.
What are the key properties of 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine?
3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine has a molecular weight of 569.70 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-(pyridin-3-ylmethoxy)piperidin-3-yl]oxymethyl]pyridine is sourced from PubChem (CID 22128537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).