About 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 69458547) has the molecular formula C31H42N4O5
and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| PubChem CID | 69458547 |
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| Molecular Formula | C31H42N4O5 |
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| Molecular Weight | 550.70 g/mol |
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| Exact Mass | 550.32 |
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| IUPAC Name | 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| SMILES | [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C31H42N4O5/c1-7-40-27-15-21-17-35(30(32)23(21)12-20(27)16-28(38)33-5)18-26(37)19-13-24(31(2,3)4)29(39-6)25(14-19)34-10-8-22(36)9-11-34/h12-15,22,32,36H,7-11,16-18H2,1-6H3,(H,33,38)/b32-30- |
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| InChIKey | ROFLSMSYFUVFEN-GCUVURNUSA-N |
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| XLogP | 3.66 |
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| TPSA | 115.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 550.70 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 69458547) is 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The InChIKey is ROFLSMSYFUVFEN-GCUVURNUSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-7-40-27-15-21-17-35(30(32)23(21)12-20(27)16-28(38)33-5)18-26(37)19-13-24(31(2,3)4)29(39-6)25(14-19)34-10-8-22(36)9-11-34/h12-15,22,32,36H,7-11,16-18H2,1-6H3,(H,33,38)/b32-30-.
What are the key properties of 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 550.70 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 69458547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).