About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 52949743) has the molecular formula C25H25N5O4
and a molecular weight of 459.51 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione |
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| PubChem CID | 52949743 |
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| Molecular Formula | C25H25N5O4 |
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| Molecular Weight | 459.51 g/mol |
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| Exact Mass | 459.19 |
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| IUPAC Name | (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione |
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| SMILES | COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2 |
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| InChI | InChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1 |
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| InChIKey | PYTXPVHJIDYQEO-RUZDIDTESA-N |
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| XLogP | 0.69 |
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| TPSA | 103.01 Ų |
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| H-Bond Donors | 3 |
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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 | 459.51 |
| LogP ≤ 5 | 0.69 |
| H-Bond Donors ≤ 5 | 3 |
| 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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Frequently Asked Questions
What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione (CID 52949743) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)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-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is PYTXPVHJIDYQEO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-20-7-4-18-15-30(22(31)21(18)14-20)16-25(23(32)27-24(33)28-25)9-8-17-2-5-19(6-3-17)29-12-10-26-11-13-29/h2-7,14,26H,10-13,15-16H2,1H3,(H2,27,28,32,33)/t25-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 459.51 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 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-(4-piperazin-1-ylphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52949743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).