About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 58041812) has the molecular formula C25H19N5O4
and a molecular weight of 453.46 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione |
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| PubChem CID | 58041812 |
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| Molecular Formula | C25H19N5O4 |
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| Molecular Weight | 453.46 g/mol |
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| Exact Mass | 453.14 |
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| IUPAC Name | (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione |
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| SMILES | COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3ccncc3)NC(=O)NC1=O)C2 |
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| InChI | InChI=1S/C25H19N5O4/c1-34-19-5-4-18-14-30(22(31)20(18)13-19)15-25(23(32)28-24(33)29-25)9-6-16-3-2-10-27-21(16)17-7-11-26-12-8-17/h2-5,7-8,10-13H,14-15H2,1H3,(H2,28,29,32,33)/t25-/m1/s1 |
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| InChIKey | ZHIVPINNYKAVCP-RUZDIDTESA-N |
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| XLogP | 1.74 |
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| TPSA | 113.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 453.46 |
| LogP ≤ 5 | 1.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(2-pyridin-4-yl-3-pyridinyl)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-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione (CID 58041812) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3ccncc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is ZHIVPINNYKAVCP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H19N5O4/c1-34-19-5-4-18-14-30(22(31)20(18)13-19)15-25(23(32)28-24(33)29-25)9-6-16-3-2-10-27-21(16)17-7-11-26-12-8-17/h2-5,7-8,10-13H,14-15H2,1H3,(H2,28,29,32,33)/t25-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 453.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-pyridin-4-yl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).