About 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71679193) has the molecular formula C33H34N4O6
and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 71679193 |
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| Molecular Formula | C33H34N4O6 |
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| Molecular Weight | 582.66 g/mol |
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| Exact Mass | 582.25 |
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| IUPAC Name | 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | COc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)N1CCN(CCO)CC1 |
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| InChI | InChI=1S/C33H34N4O6/c1-40-31-19-23(2-4-27(31)33(39)37-12-10-36(11-13-37)14-15-38)30-20-28-32(43-30)26(6-9-35-28)22-3-5-29(24(18-22)21-34)42-25-7-16-41-17-8-25/h2-6,9,18-20,25,38H,7-8,10-17H2,1H3 |
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| InChIKey | KWJCFRVMPQGTTI-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 121.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.66 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71679193) is 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KWJCFRVMPQGTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-40-31-19-23(2-4-27(31)33(39)37-12-10-36(11-13-37)14-15-38)30-20-28-32(43-30)26(6-9-35-28)22-3-5-29(24(18-22)21-34)42-25-7-16-41-17-8-25/h2-6,9,18-20,25,38H,7-8,10-17H2,1H3.
What are the key properties of 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 582.66 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71679193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).