3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H27N3O5 — CID 163662946

About 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163662946) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163662946
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCC4N4CCC(O)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H27N3O5/c26-14-8-9-24(12-14)17-2-1-3-19(17)30-15-4-5-16-13(10-15)11-25(22(16)29)18-6-7-20(27)23-21(18)28/h4-5,10,14,17-19,26H,1-3,6-9,11-12H2,(H,23,27,28)/t14?,17?,18?,19-/m0/s1
• InChIKey: IVYCUMBWYRMWMB-FLOAGLGUSA-N
• XLogP: 0.81
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	0.81
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-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163662946) is 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC4N4CCC(O)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is IVYCUMBWYRMWMB-FLOAGLGUSA-N. The full InChI is InChI=1S/C22H27N3O5/c26-14-8-9-24(12-14)17-2-1-3-19(17)30-15-4-5-16-13(10-15)11-25(22(16)29)18-6-7-20(27)23-21(18)28/h4-5,10,14,17-19,26H,1-3,6-9,11-12H2,(H,23,27,28)/t14?,17?,18?,19-/m0/s1.

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

3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 413.47 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163662946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).