About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 58041825) has the molecular formula C26H24N4O5
and a molecular weight of 472.50 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione |
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| PubChem CID | 58041825 |
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| Molecular Formula | C26H24N4O5 |
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| Molecular Weight | 472.50 g/mol |
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| Exact Mass | 472.17 |
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| IUPAC Name | (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione |
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| SMILES | COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4=O)cc3)NC(=O)NC1=O)C2 |
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| InChI | InChI=1S/C26H24N4O5/c1-35-20-10-7-18-15-29(23(32)21(18)14-20)16-26(24(33)27-25(34)28-26)12-11-17-5-8-19(9-6-17)30-13-3-2-4-22(30)31/h5-10,14H,2-4,13,15-16H2,1H3,(H2,27,28,33,34)/t26-/m1/s1 |
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| InChIKey | BUHNLEMZUNHEGZ-AREMUKBSSA-N |
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| XLogP | 1.80 |
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| TPSA | 108.05 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 | 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 | 472.50 |
| LogP ≤ 5 | 1.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 58041825) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4=O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is BUHNLEMZUNHEGZ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-35-20-10-7-18-15-29(23(32)21(18)14-20)16-26(24(33)27-25(34)28-26)12-11-17-5-8-19(9-6-17)30-13-3-2-4-22(30)31/h5-10,14H,2-4,13,15-16H2,1H3,(H2,27,28,33,34)/t26-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 472.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).