3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H38N4O5 — CID 166469348

About 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469348) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469348
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC(C2CN([C@@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1
• InChI: InChI=1S/C29H38N4O5/c1-18(34)31-12-10-19(11-13-31)21-15-32(16-21)24-4-2-3-5-26(24)38-22-6-7-23-20(14-22)17-33(29(23)37)25-8-9-27(35)30-28(25)36/h6-7,14,19,21,24-26H,2-5,8-13,15-17H2,1H3,(H,30,35,36)/t24-,25?,26+/m1/s1
• InChIKey: BJAAJUGLUJGWHD-ITNFAHLUSA-N
• XLogP: 2.33
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
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-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469348) is 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)N1CCC(C2CN([C@@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1.

What is the InChIKey of 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BJAAJUGLUJGWHD-ITNFAHLUSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18(34)31-12-10-19(11-13-31)21-15-32(16-21)24-4-2-3-5-26(24)38-22-6-7-23-20(14-22)17-33(29(23)37)25-8-9-27(35)30-28(25)36/h6-7,14,19,21,24-26H,2-5,8-13,15-17H2,1H3,(H,30,35,36)/t24-,25?,26+/m1/s1.

What are the key properties of 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 522.65 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).