About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide (PubChem CID 155477943) has the molecular formula C24H25N7O4S
and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide.
Molecular Properties
| Compound Name | N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide |
|---|
| PubChem CID | 155477943 |
|---|
| Molecular Formula | C24H25N7O4S |
|---|
| Molecular Weight | 507.58 g/mol |
|---|
| Exact Mass | 507.17 |
|---|
| IUPAC Name | N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide |
|---|
| SMILES | CCS(=O)(=O)N1CC(CC#N)(NC(=O)C(=O)Nc2cc3cc(-c4cnccc4C)cc(N)c3cn2)C1 |
|---|
| InChI | InChI=1S/C24H25N7O4S/c1-3-36(34,35)31-13-24(14-31,5-6-25)30-23(33)22(32)29-21-10-17-8-16(9-20(26)19(17)12-28-21)18-11-27-7-4-15(18)2/h4,7-12H,3,5,13-14,26H2,1-2H3,(H,30,33)(H,28,29,32) |
|---|
| InChIKey | JAIQVTIEVNZHJK-UHFFFAOYSA-N |
|---|
| XLogP | 1.56 |
|---|
| TPSA | 171.17 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 507.58 |
| LogP ≤ 5 | 1.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide 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 N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide (CID 155477943) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide is CCS(=O)(=O)N1CC(CC#N)(NC(=O)C(=O)Nc2cc3cc(-c4cnccc4C)cc(N)c3cn2)C1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?
The InChIKey is JAIQVTIEVNZHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-3-36(34,35)31-13-24(14-31,5-6-25)30-23(33)22(32)29-21-10-17-8-16(9-20(26)19(17)12-28-21)18-11-27-7-4-15(18)2/h4,7-12H,3,5,13-14,26H2,1-2H3,(H,30,33)(H,28,29,32).
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide has a molecular weight of 507.58 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]oxamide is sourced from PubChem (CID 155477943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).