3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H25N3O5 — CID 166154256

About 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166154256) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166154256
• Molecular Formula: C20H25N3O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.18
• IUPAC Name: 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCN1C[C@@H](O)C[C@@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C20H25N3O5/c1-2-22-10-13(24)8-15(11-22)28-14-3-4-16-12(7-14)9-23(20(16)27)17-5-6-18(25)21-19(17)26/h3-4,7,13,15,17,24H,2,5-6,8-11H2,1H3,(H,21,25,26)/t13-,15+,17?/m0/s1
• InChIKey: LZCXXMTXDYXSQN-GZJFXKPMSA-N
• XLogP: 0.28
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166154256) is 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN1C[C@@H](O)C[C@@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LZCXXMTXDYXSQN-GZJFXKPMSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-22-10-13(24)8-15(11-22)28-14-3-4-16-12(7-14)9-23(20(16)27)17-5-6-18(25)21-19(17)26/h3-4,7,13,15,17,24H,2,5-6,8-11H2,1H3,(H,21,25,26)/t13-,15+,17?/m0/s1.

What are the key properties of 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3R,5S)-1-ethyl-5-hydroxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166154256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).