3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H34N4O6 — CID 156512015

About 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156512015) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156512015
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@@H]4CCCCN4C(=O)[C@@H]4CCCN4C(=O)c4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H34N4O6/c36-27-14-13-25(28(37)32-27)35-18-21-17-23(11-12-24(21)30(35)39)41-19-22-9-4-5-15-33(22)31(40)26-10-6-16-34(26)29(38)20-7-2-1-3-8-20/h1-3,7-8,11-12,17,22,25-26H,4-6,9-10,13-16,18-19H2,(H,32,36,37)/t22-,25?,26-/m0/s1
• InChIKey: ZCXBNLMLVRXYMT-VOUYXJAQSA-N
• XLogP: 2.51
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	2.51
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-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156512015) is 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-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-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@@H]4CCCCN4C(=O)[C@@H]4CCCN4C(=O)c4ccccc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZCXBNLMLVRXYMT-VOUYXJAQSA-N. The full InChI is InChI=1S/C31H34N4O6/c36-27-14-13-25(28(37)32-27)35-18-21-17-23(11-12-24(21)30(35)39)41-19-22-9-4-5-15-33(22)31(40)26-10-6-16-34(26)29(38)20-7-2-1-3-8-20/h1-3,7-8,11-12,17,22,25-26H,4-6,9-10,13-16,18-19H2,(H,32,36,37)/t22-,25?,26-/m0/s1.

What are the key properties of 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 558.64 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156512015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).