About 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528408) has the molecular formula C26H24N6O2
and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
Molecular Properties
| Compound Name | 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile |
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| PubChem CID | 162528408 |
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| Molecular Formula | C26H24N6O2 |
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| Molecular Weight | 452.52 g/mol |
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| Exact Mass | 452.20 |
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| IUPAC Name | 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile |
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| SMILES | C=C(C#N)CN1Cc2c(-c3ccc4[nH]nc(C5=CCN(C(C)=O)CC5)c4c3)ccc(N)c2C1=O |
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| InChI | InChI=1S/C26H24N6O2/c1-15(12-27)13-32-14-21-19(4-5-22(28)24(21)26(32)34)18-3-6-23-20(11-18)25(30-29-23)17-7-9-31(10-8-17)16(2)33/h3-7,11H,1,8-10,13-14,28H2,2H3,(H,29,30) |
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| InChIKey | ZZDQSXXMAKIJJV-UHFFFAOYSA-N |
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| XLogP | 3.48 |
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| TPSA | 119.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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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 | 452.52 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528408) is 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3ccc4[nH]nc(C5=CCN(C(C)=O)CC5)c4c3)ccc(N)c2C1=O.
What is the InChIKey of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is ZZDQSXXMAKIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-15(12-27)13-32-14-21-19(4-5-22(28)24(21)26(32)34)18-3-6-23-20(11-18)25(30-29-23)17-7-9-31(10-8-17)16(2)33/h3-7,11H,1,8-10,13-14,28H2,2H3,(H,29,30).
What are the key properties of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 452.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).