About 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine
6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine (PubChem CID 130310937) has the molecular formula C31H33N4O3P
and a molecular weight of 540.60 g/mol. Its IUPAC name is 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine.
Molecular Properties
| Compound Name | 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine |
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| PubChem CID | 130310937 |
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| Molecular Formula | C31H33N4O3P |
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| Molecular Weight | 540.60 g/mol |
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| Exact Mass | 540.23 |
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| IUPAC Name | 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine |
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| SMILES | CCc1cc(Cn2c(C)nc3cc(-c4ccc(P(C)(C)=O)nc4)cnc32)ccc1OCc1ccc(OC)cc1 |
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| InChI | InChI=1S/C31H33N4O3P/c1-6-24-15-23(9-13-29(24)38-20-22-7-11-27(37-3)12-8-22)19-35-21(2)34-28-16-26(18-33-31(28)35)25-10-14-30(32-17-25)39(4,5)36/h7-18H,6,19-20H2,1-5H3 |
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| InChIKey | YFNHJHPFORUTKR-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 79.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.60 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine?
The IUPAC name of 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine (CID 130310937) is 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine is CCc1cc(Cn2c(C)nc3cc(-c4ccc(P(C)(C)=O)nc4)cnc32)ccc1OCc1ccc(OC)cc1.
What is the InChIKey of 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine?
The InChIKey is YFNHJHPFORUTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N4O3P/c1-6-24-15-23(9-13-29(24)38-20-22-7-11-27(37-3)12-8-22)19-35-21(2)34-28-16-26(18-33-31(28)35)25-10-14-30(32-17-25)39(4,5)36/h7-18H,6,19-20H2,1-5H3.
What are the key properties of 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine?
6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine has a molecular weight of 540.60 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-dimethylphosphoryl-3-pyridinyl)-3-[[3-ethyl-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 130310937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).