3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H32N4O4 — CID 167303106

About 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303106) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167303106
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(C2CN([C@@H]3CCCC[C@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)ccn1
• InChI: InChI=1S/C28H32N4O4/c1-17-12-18(10-11-29-17)20-14-31(15-20)23-4-2-3-5-25(23)36-21-6-7-22-19(13-21)16-32(28(22)35)24-8-9-26(33)30-27(24)34/h6-7,10-13,20,23-25H,2-5,8-9,14-16H2,1H3,(H,30,33,34)/t23-,24?,25-/m1/s1
• InChIKey: IZEWVLPZUTVZFX-VSPQQOHGSA-N
• XLogP: 2.94
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.94
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-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303106) is 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(C2CN([C@@H]3CCCC[C@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)ccn1.

What is the InChIKey of 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IZEWVLPZUTVZFX-VSPQQOHGSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-17-12-18(10-11-29-17)20-14-31(15-20)23-4-2-3-5-25(23)36-21-6-7-22-19(13-21)16-32(28(22)35)24-8-9-26(33)30-27(24)34/h6-7,10-13,20,23-25H,2-5,8-9,14-16H2,1H3,(H,30,33,34)/t23-,24?,25-/m1/s1.

What are the key properties of 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 488.59 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,2R)-2-[3-(2-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).