3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H30F2N4O5 — CID 170707834

About 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707834) has the molecular formula C31H30F2N4O5 and a molecular weight of 576.60 g/mol. Its IUPAC name is 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170707834
• Molecular Formula: C31H30F2N4O5
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.22
• IUPAC Name: 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc([C@@H]7CCOC7)ccc6c5)CC4(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H30F2N4O5/c32-31(33)17-36(13-18-1-5-24-19(11-18)2-6-25(34-24)20-9-10-41-16-20)15-27(31)42-22-3-4-23-21(12-22)14-37(30(23)40)26-7-8-28(38)35-29(26)39/h1-6,11-12,20,26-27H,7-10,13-17H2,(H,35,38,39)/t20-,26?,27-/m1/s1
• InChIKey: KUALBFMUGPQKGY-JBUCIZAMSA-N
• XLogP: 3.40
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707834) is 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc([C@@H]7CCOC7)ccc6c5)CC4(F)F)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KUALBFMUGPQKGY-JBUCIZAMSA-N. The full InChI is InChI=1S/C31H30F2N4O5/c32-31(33)17-36(13-18-1-5-24-19(11-18)2-6-25(34-24)20-9-10-41-16-20)15-27(31)42-22-3-4-23-21(12-22)14-37(30(23)40)26-7-8-28(38)35-29(26)39/h1-6,11-12,20,26-27H,7-10,13-17H2,(H,35,38,39)/t20-,26?,27-/m1/s1.

What are the key properties of 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 576.60 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).