About 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione
1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 145076750) has the molecular formula C21H35IN2O7
and a molecular weight of 554.42 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione |
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| PubChem CID | 145076750 |
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| Molecular Formula | C21H35IN2O7 |
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| Molecular Weight | 554.42 g/mol |
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| Exact Mass | 554.15 |
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| IUPAC Name | 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione |
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| SMILES | CC1CC(=O)N(CCOCCOCCOCCOCCC(=O)N2CCC(I)CC2)C1=O |
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| InChI | InChI=1S/C21H35IN2O7/c1-17-16-20(26)24(21(17)27)7-9-29-11-13-31-15-14-30-12-10-28-8-4-19(25)23-5-2-18(22)3-6-23/h17-18H,2-16H2,1H3 |
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| InChIKey | DHMXTDBBHLOURT-UHFFFAOYSA-N |
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| XLogP | 1.26 |
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| TPSA | 94.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.42 |
| LogP ≤ 5 | 1.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione (CID 145076750) is 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CCOCCOCCOCCOCCC(=O)N2CCC(I)CC2)C1=O.
What is the InChIKey of 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is DHMXTDBBHLOURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35IN2O7/c1-17-16-20(26)24(21(17)27)7-9-29-11-13-31-15-14-30-12-10-28-8-4-19(25)23-5-2-18(22)3-6-23/h17-18H,2-16H2,1H3.
What are the key properties of 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 554.42 g/mol, XLogP of 1.26, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[3-(4-iodopiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 145076750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).