3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
C30H33N5O6 — CID 156501069
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-n2c(C)cc(C(=O)N3CCCC[C@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2C)no1
InChIInChI=1S/C30H33N5O6/c1-17-12-24(19(3)35(17)26-13-18(2)41-32-26)30(39)33-11-5-4-6-21(33)16-40-22-7-8-23-20(14-22)15-34(29(23)38)25-9-10-27(36)31-28(25)37/h7-8,12-14,21,25H,4-6,9-11,15-16H2,1-3H3,(H,31,36,37)/t21-,25?/m0/s1
InChIKeyIYOHXYKUCYLOKW-BWDMCYIDSA-N
MW559.62 g/mol
LogP3.23
Rot. Bonds6
About 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156501069) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
|---|---|
| PubChem CID | 156501069 |
| Molecular Formula | C30H33N5O6 |
| Molecular Weight | 559.62 g/mol |
| Exact Mass | 559.24 |
| IUPAC Name | 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
| SMILES | Cc1cc(-n2c(C)cc(C(=O)N3CCCC[C@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2C)no1 |
| InChI | InChI=1S/C30H33N5O6/c1-17-12-24(19(3)35(17)26-13-18(2)41-32-26)30(39)33-11-5-4-6-21(33)16-40-22-7-8-23-20(14-22)15-34(29(23)38)25-9-10-27(36)31-28(25)37/h7-8,12-14,21,25H,4-6,9-11,15-16H2,1-3H3,(H,31,36,37)/t21-,25?/m0/s1 |
| InChIKey | IYOHXYKUCYLOKW-BWDMCYIDSA-N |
| XLogP | 3.23 |
| TPSA | 126.98 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 559.62 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156501069) is 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-n2c(C)cc(C(=O)N3CCCC[C@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2C)no1.
What is the InChIKey of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IYOHXYKUCYLOKW-BWDMCYIDSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-17-12-24(19(3)35(17)26-13-18(2)41-32-26)30(39)33-11-5-4-6-21(33)16-40-22-7-8-23-20(14-22)15-34(29(23)38)25-9-10-27(36)31-28(25)37/h7-8,12-14,21,25H,4-6,9-11,15-16H2,1-3H3,(H,31,36,37)/t21-,25?/m0/s1.
What are the key properties of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 559.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156501069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156501069 — identifiers, structure, computed properties (public domain)
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