About 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide (PubChem CID 155478788) has the molecular formula C27H28N6O2
and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide |
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| PubChem CID | 155478788 |
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| Molecular Formula | C27H28N6O2 |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.23 |
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| IUPAC Name | 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide |
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| SMILES | Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NCCC#N)CC3)cc2c1 |
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| InChI | InChI=1S/C27H28N6O2/c1-17-7-10-30-15-22(17)20-12-21-14-25(32-16-23(21)24(29)13-20)33-26(34)11-18-3-5-19(6-4-18)27(35)31-9-2-8-28/h7,10-16,19H,2-6,9,29H2,1H3,(H,31,35)(H,32,33,34)/b18-11- |
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| InChIKey | ZUOYLNGLSOBFLY-WQRHYEAKSA-N |
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| XLogP | 4.27 |
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| TPSA | 133.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.56 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide (CID 155478788) is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NCCC#N)CC3)cc2c1.
What is the InChIKey of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
The InChIKey is ZUOYLNGLSOBFLY-WQRHYEAKSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-7-10-30-15-22(17)20-12-21-14-25(32-16-23(21)24(29)13-20)33-26(34)11-18-3-5-19(6-4-18)27(35)31-9-2-8-28/h7,10-16,19H,2-6,9,29H2,1H3,(H,31,35)(H,32,33,34)/b18-11-.
What are the key properties of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide?
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 155478788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).