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

C29H33N3O5 — CID 149285797

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

3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 149285797) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 149285797
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC(OCc5ccccc5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H33N3O5/c33-27-13-12-25(28(34)30-27)32-15-20-14-21(10-11-23(20)29(32)35)37-26-9-5-4-8-24(26)31-16-22(17-31)36-18-19-6-2-1-3-7-19/h1-3,6-7,10-11,14,22,24-26H,4-5,8-9,12-13,15-18H2,(H,30,33,34)/t24-,25?,26+/m1/s1
• InChIKey: XTWAKTOROMGEKN-ITNFAHLUSA-N
• XLogP: 3.04
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.04
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-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 149285797) is 3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC(OCc5ccccc5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is XTWAKTOROMGEKN-ITNFAHLUSA-N. The full InChI is InChI=1S/C29H33N3O5/c33-27-13-12-25(28(34)30-27)32-15-20-14-21(10-11-23(20)29(32)35)37-26-9-5-4-8-24(26)31-16-22(17-31)36-18-19-6-2-1-3-7-19/h1-3,6-7,10-11,14,22,24-26H,4-5,8-9,12-13,15-18H2,(H,30,33,34)/t24-,25?,26+/m1/s1.

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

3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 503.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 149285797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).