About 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide
4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide (PubChem CID 135875738) has the molecular formula C29H29N5O3
and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide.
Molecular Properties
| Compound Name | 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide |
|---|
| PubChem CID | 135875738 |
|---|
| Molecular Formula | C29H29N5O3 |
|---|
| Molecular Weight | 495.58 g/mol |
|---|
| Exact Mass | 495.23 |
|---|
| IUPAC Name | 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide |
|---|
| SMILES | NC(=O)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1 |
|---|
| InChI | InChI=1S/C29H29N5O3/c30-27(35)20-6-10-22(11-7-20)32-23-12-13-24-25(16-23)26(29(37)33-28(24)36)17-31-21-8-4-19(5-9-21)18-34-14-2-1-3-15-34/h4-13,16-17,32H,1-3,14-15,18H2,(H2,30,35)(H2,33,36,37)/b31-17+ |
|---|
| InChIKey | UGVWGJZFQVWLDJ-KBVAKVRCSA-N |
|---|
| XLogP | 4.81 |
|---|
| TPSA | 123.81 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 495.58 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide 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 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide?
The IUPAC name of 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide (CID 135875738) is 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide.
What is the SMILES notation for 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide?
The canonical SMILES for 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide is NC(=O)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1.
What is the InChIKey of 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide?
The InChIKey is UGVWGJZFQVWLDJ-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H29N5O3/c30-27(35)20-6-10-22(11-7-20)32-23-12-13-24-25(16-23)26(29(37)33-28(24)36)17-31-21-8-4-19(5-9-21)18-34-14-2-1-3-15-34/h4-13,16-17,32H,1-3,14-15,18H2,(H2,30,35)(H2,33,36,37)/b31-17+.
What are the key properties of 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide?
4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide has a molecular weight of 495.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzamide is sourced from PubChem (CID 135875738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).