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

C30H31N5O4 — CID 167303190

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

3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303190) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167303190
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC(c5cnc6ccccc6n5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H31N5O4/c36-28-12-11-26(29(37)33-28)35-17-18-13-20(9-10-21(18)30(35)38)39-27-8-4-3-7-25(27)34-15-19(16-34)24-14-31-22-5-1-2-6-23(22)32-24/h1-2,5-6,9-10,13-14,19,25-27H,3-4,7-8,11-12,15-17H2,(H,33,36,37)/t25-,26?,27+/m1/s1
• InChIKey: AVBUTLBHHGZDRC-HXMJJLHYSA-N
• XLogP: 3.18
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.18
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-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303190) is 3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-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-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC(c5cnc6ccccc6n5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is AVBUTLBHHGZDRC-HXMJJLHYSA-N. The full InChI is InChI=1S/C30H31N5O4/c36-28-12-11-26(29(37)33-28)35-17-18-13-20(9-10-21(18)30(35)38)39-27-8-4-3-7-25(27)34-15-19(16-34)24-14-31-22-5-1-2-6-23(22)32-24/h1-2,5-6,9-10,13-14,19,25-27H,3-4,7-8,11-12,15-17H2,(H,33,36,37)/t25-,26?,27+/m1/s1.

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

3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 525.61 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(1S,2R)-2-(3-quinoxalin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).