About 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid
4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid (PubChem CID 6450693) has the molecular formula C26H28N4O5
and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid.
Molecular Properties
| Compound Name | 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid |
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| PubChem CID | 6450693 |
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| Molecular Formula | C26H28N4O5 |
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| Molecular Weight | 476.53 g/mol |
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| Exact Mass | 476.21 |
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| IUPAC Name | 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid |
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| SMILES | CCN1CCCC1CN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C22H24N4O.C4H4O4/c1-2-25-11-5-6-16(25)14-26-21(17-7-3-4-8-18(17)22(26)27)19-12-15(13-23)9-10-20(19)24;5-3(6)1-2-4(7)8/h3-4,7-10,12,16,21H,2,5-6,11,14,24H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | XJFFIEBVLDRCLS-WLHGVMLRSA-N |
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| XLogP | 2.88 |
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| TPSA | 147.96 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 | 476.53 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
The IUPAC name of 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid (CID 6450693) is 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
The canonical SMILES for 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid is CCN1CCCC1CN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
The InChIKey is XJFFIEBVLDRCLS-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H24N4O.C4H4O4/c1-2-25-11-5-6-16(25)14-26-21(17-7-3-4-8-18(17)22(26)27)19-12-15(13-23)9-10-20(19)24;5-3(6)1-2-4(7)8/h3-4,7-10,12,16,21H,2,5-6,11,14,24H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid has a molecular weight of 476.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid is sourced from PubChem (CID 6450693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).