3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H27BrN4O6 — CID 156512083

About 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156512083) has the molecular formula C29H27BrN4O6 and a molecular weight of 607.46 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156512083
• Molecular Formula: C29H27BrN4O6
• Molecular Weight: 607.46 g/mol
• Exact Mass: 606.11
• IUPAC Name: 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4C(=O)c4cc(-c5ccc(Br)cc5)on4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H27BrN4O6/c30-19-6-4-17(5-7-19)25-14-23(32-40-25)29(38)33-12-2-1-3-20(33)16-39-21-8-9-22-18(13-21)15-34(28(22)37)24-10-11-26(35)31-27(24)36/h4-9,13-14,20,24H,1-3,10-12,15-16H2,(H,31,35,36)/t20-,24?/m1/s1
• InChIKey: OEAQASBORWHGKJ-CGHJUBPDSA-N
• XLogP: 3.94
• TPSA: 122.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.46
LogP ≤ 5	3.94
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-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156512083) is 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4C(=O)c4cc(-c5ccc(Br)cc5)on4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OEAQASBORWHGKJ-CGHJUBPDSA-N. The full InChI is InChI=1S/C29H27BrN4O6/c30-19-6-4-17(5-7-19)25-14-23(32-40-25)29(38)33-12-2-1-3-20(33)16-39-21-8-9-22-18(13-21)15-34(28(22)37)24-10-11-26(35)31-27(24)36/h4-9,13-14,20,24H,1-3,10-12,15-16H2,(H,31,35,36)/t20-,24?/m1/s1.

What are the key properties of 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 607.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156512083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).