About 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide
5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide (PubChem CID 157138411) has the molecular formula C54H38Cl2N10O
and a molecular weight of 913.87 g/mol. Its IUPAC name is 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide |
|---|
| PubChem CID | 157138411 |
|---|
| Molecular Formula | C54H38Cl2N10O |
|---|
| Molecular Weight | 913.87 g/mol |
|---|
| Exact Mass | 912.26 |
|---|
| IUPAC Name | 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide |
|---|
| SMILES | N#Cc1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.NC(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1 |
|---|
| InChI | InChI=1S/C27H20ClN5O.C27H18ClN5/c28-25-23(18-13-19(26(29)34)15-30-14-18)22-11-6-10-21(17-7-2-1-3-8-17)24(22)27(33-25)32-16-20-9-4-5-12-31-20;28-26-24(20-13-18(14-29)15-30-16-20)23-11-6-10-22(19-7-2-1-3-8-19)25(23)27(33-26)32-17-21-9-4-5-12-31-21/h1-15H,16H2,(H2,29,34)(H,32,33);1-13,15-16H,17H2,(H,32,33) |
|---|
| InChIKey | AJXCDCPECRPMSS-UHFFFAOYSA-N |
|---|
| XLogP | 12.22 |
|---|
| TPSA | 168.28 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 67 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 913.87 |
| LogP ≤ 5 | 12.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide 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 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide (CID 157138411) is 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide is N#Cc1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.NC(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide?
The InChIKey is AJXCDCPECRPMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O.C27H18ClN5/c28-25-23(18-13-19(26(29)34)15-30-14-18)22-11-6-10-21(17-7-2-1-3-8-17)24(22)27(33-25)32-16-20-9-4-5-12-31-20;28-26-24(20-13-18(14-29)15-30-16-20)23-11-6-10-22(19-7-2-1-3-8-19)25(23)27(33-26)32-17-21-9-4-5-12-31-21/h1-15H,16H2,(H2,29,34)(H,32,33);1-13,15-16H,17H2,(H,32,33).
What are the key properties of 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide?
5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide has a molecular weight of 913.87 g/mol, XLogP of 12.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carbonitrile;5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157138411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).