3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31N5O5 — CID 166469719

About 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469719) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469719
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ncc(C2CN([C@H]3CCCC[C@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cn1
• InChI: InChI=1S/C27H31N5O5/c1-36-27-28-11-17(12-29-27)18-13-31(14-18)21-4-2-3-5-23(21)37-19-6-7-20-16(10-19)15-32(26(20)35)22-8-9-24(33)30-25(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: VETJXNSSDBTBCK-OCESARCHSA-N
• XLogP: 2.04
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469719) is 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ncc(C2CN([C@H]3CCCC[C@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cn1.

What is the InChIKey of 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VETJXNSSDBTBCK-OCESARCHSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-36-27-28-11-17(12-29-27)18-13-31(14-18)21-4-2-3-5-23(21)37-19-6-7-20-16(10-19)15-32(26(20)35)22-8-9-24(33)30-25(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-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 505.58 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,2S)-2-[3-(2-methoxypyrimidin-5-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).