About 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile
3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile (PubChem CID 135875727) has the molecular formula C29H27N5O2
and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile.
Molecular Properties
| Compound Name | 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile |
|---|
| PubChem CID | 135875727 |
|---|
| Molecular Formula | C29H27N5O2 |
|---|
| Molecular Weight | 477.57 g/mol |
|---|
| Exact Mass | 477.22 |
|---|
| IUPAC Name | 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile |
|---|
| SMILES | N#Cc1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)c1 |
|---|
| InChI | InChI=1S/C29H27N5O2/c30-17-21-5-4-6-23(15-21)32-24-11-12-25-26(16-24)27(29(36)33-28(25)35)18-31-22-9-7-20(8-10-22)19-34-13-2-1-3-14-34/h4-12,15-16,18,32H,1-3,13-14,19H2,(H2,33,35,36)/b31-18+ |
|---|
| InChIKey | YSGXTFAJKDGZCO-FDAWAROLSA-N |
|---|
| XLogP | 5.59 |
|---|
| TPSA | 104.51 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| 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'} |
|---|
Analyze 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile (CID 135875727) is 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile is N#Cc1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)c1.
What is the InChIKey of 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The InChIKey is YSGXTFAJKDGZCO-FDAWAROLSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-17-21-5-4-6-23(15-21)32-24-11-12-25-26(16-24)27(29(36)33-28(25)35)18-31-22-9-7-20(8-10-22)19-34-13-2-1-3-14-34/h4-12,15-16,18,32H,1-3,13-14,19H2,(H2,33,35,36)/b31-18+.
What are the key properties of 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
3-[[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 3-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile is sourced from PubChem (CID 135875727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).