About 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile
2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile (PubChem CID 135875726) has the molecular formula C29H27N5O2
and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile.
Molecular Properties
| Compound Name | 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile |
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| PubChem CID | 135875726 |
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| Molecular Formula | C29H27N5O2 |
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| Molecular Weight | 477.57 g/mol |
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| Exact Mass | 477.22 |
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| IUPAC Name | 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile |
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| SMILES | N#Cc1ccccc1Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1 |
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| InChI | InChI=1S/C29H27N5O2/c30-17-21-6-2-3-7-27(21)32-23-12-13-24-25(16-23)26(29(36)33-28(24)35)18-31-22-10-8-20(9-11-22)19-34-14-4-1-5-15-34/h2-3,6-13,16,18,32H,1,4-5,14-15,19H2,(H2,33,35,36)/b31-18+ |
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| InChIKey | AXSUHXQUAMGATJ-FDAWAROLSA-N |
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| XLogP | 5.59 |
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| TPSA | 104.51 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 477.57 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile (CID 135875726) is 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile is N#Cc1ccccc1Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1.
What is the InChIKey of 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The InChIKey is AXSUHXQUAMGATJ-FDAWAROLSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-17-21-6-2-3-7-27(21)32-23-12-13-24-25(16-23)26(29(36)33-28(24)35)18-31-22-10-8-20(9-11-22)19-34-14-4-1-5-15-34/h2-3,6-13,16,18,32H,1,4-5,14-15,19H2,(H2,33,35,36)/b31-18+.
What are the key properties of 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile has a molecular weight of 477.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile is sourced from PubChem (CID 135875726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).