About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide (PubChem CID 155477955) has the molecular formula C28H25N7O4S
and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide.
Molecular Properties
| Compound Name | N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide |
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| PubChem CID | 155477955 |
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| Molecular Formula | C28H25N7O4S |
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| Molecular Weight | 555.62 g/mol |
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| Exact Mass | 555.17 |
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| IUPAC Name | N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide |
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| SMILES | Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC3(C#N)CN(S(=O)(=O)Cc4ccccc4)C3)cc2c1 |
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| InChI | InChI=1S/C28H25N7O4S/c1-18-7-8-31-12-22(18)20-9-21-11-25(32-13-23(21)24(30)10-20)33-26(36)27(37)34-28(15-29)16-35(17-28)40(38,39)14-19-5-3-2-4-6-19/h2-13H,14,16-17,30H2,1H3,(H,34,37)(H,32,33,36) |
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| InChIKey | LQGHGEFOTSQFHL-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 171.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.62 |
| LogP ≤ 5 | 2.35 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide (CID 155477955) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC3(C#N)CN(S(=O)(=O)Cc4ccccc4)C3)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide?
The InChIKey is LQGHGEFOTSQFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4S/c1-18-7-8-31-12-22(18)20-9-21-11-25(32-13-23(21)24(30)10-20)33-26(36)27(37)34-28(15-29)16-35(17-28)40(38,39)14-19-5-3-2-4-6-19/h2-13H,14,16-17,30H2,1H3,(H,34,37)(H,32,33,36).
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide has a molecular weight of 555.62 g/mol, XLogP of 2.35, 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'-(1-benzylsulfonyl-3-cyanoazetidin-3-yl)oxamide is sourced from PubChem (CID 155477955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).