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

C27H31N5O4 — CID 166469938

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

3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469938) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469938
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccnc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)n1
• InChI: InChI=1S/C27H31N5O4/c1-16-10-11-28-25(29-16)18-13-31(14-18)21-4-2-3-5-23(21)36-19-6-7-20-17(12-19)15-32(27(20)35)22-8-9-24(33)30-26(22)34/h6-7,10-12,18,21-23H,2-5,8-9,13-15H2,1H3,(H,30,33,34)/t21-,22?,23-/m0/s1
• InChIKey: AMTKWLWDYIOQTI-LIMDNCRJSA-N
• XLogP: 2.34
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.34
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-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469938) is 3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccnc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)n1.

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

The InChIKey is AMTKWLWDYIOQTI-LIMDNCRJSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-16-10-11-28-25(29-16)18-13-31(14-18)21-4-2-3-5-23(21)36-19-6-7-20-17(12-19)15-32(27(20)35)22-8-9-24(33)30-26(22)34/h6-7,10-12,18,21-23H,2-5,8-9,13-15H2,1H3,(H,30,33,34)/t21-,22?,23-/m0/s1.

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

3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 489.58 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2S)-2-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).