About 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine
3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine (PubChem CID 118141913) has the molecular formula C58H62N14O6
and a molecular weight of 1051.23 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine.
Molecular Properties
| Compound Name | 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine |
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| PubChem CID | 118141913 |
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| Molecular Formula | C58H62N14O6 |
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| Molecular Weight | 1051.23 g/mol |
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| Exact Mass | 1050.50 |
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| IUPAC Name | 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine |
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| SMILES | COc1ccc(COc2ccc(Cn3cnc4cc(-c5cnn(C6CCNCC6)c5)cnc43)cc2OC)cn1.COc1ccc(COc2ccc(Cn3cnc4cc(-c5cnn(C6CCNCC6)c5)cnc43)cc2OC)cn1 |
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| InChI | InChI=1S/2C29H31N7O3/c2*1-37-27-11-20(3-5-26(27)39-18-21-4-6-28(38-2)31-13-21)16-35-19-33-25-12-22(14-32-29(25)35)23-15-34-36(17-23)24-7-9-30-10-8-24/h2*3-6,11-15,17,19,24,30H,7-10,16,18H2,1-2H3 |
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| InChIKey | AOQBYIDKBLHYKA-UHFFFAOYSA-N |
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| XLogP | 8.52 |
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| TPSA | 202.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 78 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1051.23 |
| LogP ≤ 5 | 8.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine (CID 118141913) is 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine is COc1ccc(COc2ccc(Cn3cnc4cc(-c5cnn(C6CCNCC6)c5)cnc43)cc2OC)cn1.COc1ccc(COc2ccc(Cn3cnc4cc(-c5cnn(C6CCNCC6)c5)cnc43)cc2OC)cn1.
What is the InChIKey of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
The InChIKey is AOQBYIDKBLHYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31N7O3/c2*1-37-27-11-20(3-5-26(27)39-18-21-4-6-28(38-2)31-13-21)16-35-19-33-25-12-22(14-32-29(25)35)23-15-34-36(17-23)24-7-9-30-10-8-24/h2*3-6,11-15,17,19,24,30H,7-10,16,18H2,1-2H3.
What are the key properties of 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine?
3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine has a molecular weight of 1051.23 g/mol, XLogP of 8.52, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 118141913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).