About 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile
5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile (PubChem CID 139538249) has the molecular formula C30H32N4O4
and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile |
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| PubChem CID | 139538249 |
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| Molecular Formula | C30H32N4O4 |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.24 |
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| IUPAC Name | 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile |
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| SMILES | COc1cc(C(O)N(C)C)ccc1-c1cc2nccc(-c3ccc(OCC4CCNCC4)c(C#N)c3)c2o1 |
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| InChI | InChI=1S/C30H32N4O4/c1-34(2)30(35)21-4-6-24(27(15-21)36-3)28-16-25-29(38-28)23(10-13-33-25)20-5-7-26(22(14-20)17-31)37-18-19-8-11-32-12-9-19/h4-7,10,13-16,19,30,32,35H,8-9,11-12,18H2,1-3H3 |
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| InChIKey | FYLYTTOCJDJAKG-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 103.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.61 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile?
The IUPAC name of 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile (CID 139538249) is 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile is COc1cc(C(O)N(C)C)ccc1-c1cc2nccc(-c3ccc(OCC4CCNCC4)c(C#N)c3)c2o1.
What is the InChIKey of 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile?
The InChIKey is FYLYTTOCJDJAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-34(2)30(35)21-4-6-24(27(15-21)36-3)28-16-25-29(38-28)23(10-13-33-25)20-5-7-26(22(14-20)17-31)37-18-19-8-11-32-12-9-19/h4-7,10,13-16,19,30,32,35H,8-9,11-12,18H2,1-3H3.
What are the key properties of 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile?
5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile has a molecular weight of 512.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]-2-(piperidin-4-ylmethoxy)benzonitrile is sourced from PubChem (CID 139538249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).