3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C31H32N4O4 — CID 166469635

About 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469635) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469635
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5ccc6cccnc6c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H32N4O4/c36-29-12-11-27(30(37)33-29)35-18-21-14-23(9-10-24(21)31(35)38)39-28-6-2-1-5-26(28)34-16-22(17-34)20-8-7-19-4-3-13-32-25(19)15-20/h3-4,7-10,13-15,22,26-28H,1-2,5-6,11-12,16-18H2,(H,33,36,37)/t26-,27?,28-/m0/s1
• InChIKey: RQRYELKDVHEZPP-HSJPWVCISA-N
• XLogP: 3.79
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.79
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-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469635) is 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5ccc6cccnc6c5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RQRYELKDVHEZPP-HSJPWVCISA-N. The full InChI is InChI=1S/C31H32N4O4/c36-29-12-11-27(30(37)33-29)35-18-21-14-23(9-10-24(21)31(35)38)39-28-6-2-1-5-26(28)34-16-22(17-34)20-8-7-19-4-3-13-32-25(19)15-20/h3-4,7-10,13-15,22,26-28H,1-2,5-6,11-12,16-18H2,(H,33,36,37)/t26-,27?,28-/m0/s1.

What are the key properties of 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 524.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(1S,2S)-2-(3-quinolin-7-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).