3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile

C29H31ClN4O4 — CID 167307196

About 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile

3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile (PubChem CID 167307196) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
• PubChem CID: 167307196
• Molecular Formula: C29H31ClN4O4
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.20
• IUPAC Name: 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile
• SMILES: N#Cc1ccc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3O)C4=O)C2)c(Cl)c1
• InChI: InChI=1S/C29H31ClN4O4/c30-23-11-17(13-31)5-7-21(23)19-14-33(15-19)24-3-1-2-4-26(24)38-20-6-8-22-18(12-20)16-34(29(22)37)25-9-10-27(35)32-28(25)36/h5-8,11-12,19,24-26,28,36H,1-4,9-10,14-16H2,(H,32,35)/t24-,25?,26-,28?/m0/s1
• InChIKey: JDKKLYBFBZJZSJ-FQNXMKPZSA-N
• XLogP: 3.55
• TPSA: 105.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?

The IUPAC name of 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile (CID 167307196) is 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile.

What is the SMILES notation for 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?

The canonical SMILES for 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile is N#Cc1ccc(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3O)C4=O)C2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?

The InChIKey is JDKKLYBFBZJZSJ-FQNXMKPZSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c30-23-11-17(13-31)5-7-21(23)19-14-33(15-19)24-3-1-2-4-26(24)38-20-6-8-22-18(12-20)16-34(29(22)37)25-9-10-27(35)32-28(25)36/h5-8,11-12,19,24-26,28,36H,1-4,9-10,14-16H2,(H,32,35)/t24-,25?,26-,28?/m0/s1.

What are the key properties of 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile?

3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile has a molecular weight of 535.04 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[1-[(1S,2S)-2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 167307196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).