About [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate
[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate (PubChem CID 175281933) has the molecular formula C28H32ClN5O6
and a molecular weight of 570.05 g/mol. Its IUPAC name is [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate.
Molecular Properties
| Compound Name | [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate |
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| PubChem CID | 175281933 |
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| Molecular Formula | C28H32ClN5O6 |
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| Molecular Weight | 570.05 g/mol |
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| Exact Mass | 569.20 |
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| IUPAC Name | [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate |
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| SMILES | CCC(=O)Oc1c(N2CCN(C3CCCOC3)CC2=O)cccc1N1CCN(c2cc(Cl)ccc2N)C(=O)C1=O |
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| InChI | InChI=1S/C28H32ClN5O6/c1-2-25(36)40-26-21(32-11-10-31(16-24(32)35)19-5-4-14-39-17-19)6-3-7-22(26)33-12-13-34(28(38)27(33)37)23-15-18(29)8-9-20(23)30/h3,6-9,15,19H,2,4-5,10-14,16-17,30H2,1H3 |
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| InChIKey | ISVGVXPIYUOCGT-UHFFFAOYSA-N |
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| XLogP | 2.44 |
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| TPSA | 125.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.05 |
| LogP ≤ 5 | 2.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate?
The IUPAC name of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate (CID 175281933) is [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate.
What is the SMILES notation for [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate?
The canonical SMILES for [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate is CCC(=O)Oc1c(N2CCN(C3CCCOC3)CC2=O)cccc1N1CCN(c2cc(Cl)ccc2N)C(=O)C1=O.
What is the InChIKey of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate?
The InChIKey is ISVGVXPIYUOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O6/c1-2-25(36)40-26-21(32-11-10-31(16-24(32)35)19-5-4-14-39-17-19)6-3-7-22(26)33-12-13-34(28(38)27(33)37)23-15-18(29)8-9-20(23)30/h3,6-9,15,19H,2,4-5,10-14,16-17,30H2,1H3.
What are the key properties of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate?
[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate has a molecular weight of 570.05 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate is sourced from PubChem (CID 175281933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).