About 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide (PubChem CID 155478676) has the molecular formula C28H31N5O2
and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide |
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| PubChem CID | 155478676 |
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| Molecular Formula | C28H31N5O2 |
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| Molecular Weight | 469.59 g/mol |
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| Exact Mass | 469.25 |
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| IUPAC Name | 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide |
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| SMILES | Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NC4CCC4)CC3)cc2c1 |
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| InChI | InChI=1S/C28H31N5O2/c1-17-9-10-30-15-23(17)20-12-21-14-26(31-16-24(21)25(29)13-20)33-27(34)11-18-5-7-19(8-6-18)28(35)32-22-3-2-4-22/h9-16,19,22H,2-8,29H2,1H3,(H,32,35)(H,31,33,34)/b18-11- |
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| InChIKey | IORJSLUZKIHULW-WQRHYEAKSA-N |
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| XLogP | 4.91 |
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| TPSA | 110.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 469.59 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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-cyclobutylcyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide (CID 155478676) is 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(C(=O)NC4CCC4)CC3)cc2c1.
What is the InChIKey of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide?
The InChIKey is IORJSLUZKIHULW-WQRHYEAKSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-17-9-10-30-15-23(17)20-12-21-14-26(31-16-24(21)25(29)13-20)33-27(34)11-18-5-7-19(8-6-18)28(35)32-22-3-2-4-22/h9-16,19,22H,2-8,29H2,1H3,(H,32,35)(H,31,33,34)/b18-11-.
What are the key properties of 4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide?
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-cyclobutylcyclohexane-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-cyclobutylcyclohexane-1-carboxamide is sourced from PubChem (CID 155478676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).