5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile

C28H27ClN4O4 — CID 166469123

About 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile

5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile (PubChem CID 166469123) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile
• PubChem CID: 166469123
• Molecular Formula: C28H27ClN4O4
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.17
• IUPAC Name: 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile
• SMILES: N#Cc1cc(Cl)ccc1C1CN([C@@H]2CCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C28H27ClN4O4/c29-19-4-6-21(16(10-19)12-30)18-13-32(14-18)23-2-1-3-25(23)37-20-5-7-22-17(11-20)15-33(28(22)36)24-8-9-26(34)31-27(24)35/h4-7,10-11,18,23-25H,1-3,8-9,13-15H2,(H,31,34,35)/t23-,24?,25+/m1/s1
• InChIKey: OXAOBLMMSKVSTA-PPCJQXESSA-N
• XLogP: 3.37
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	3.37
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 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile?

The IUPAC name of 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile (CID 166469123) is 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile.

What is the SMILES notation for 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile?

The canonical SMILES for 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile is N#Cc1cc(Cl)ccc1C1CN([C@@H]2CCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile?

The InChIKey is OXAOBLMMSKVSTA-PPCJQXESSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c29-19-4-6-21(16(10-19)12-30)18-13-32(14-18)23-2-1-3-25(23)37-20-5-7-22-17(11-20)15-33(28(22)36)24-8-9-26(34)31-27(24)35/h4-7,10-11,18,23-25H,1-3,8-9,13-15H2,(H,31,34,35)/t23-,24?,25+/m1/s1.

What are the key properties of 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile?

5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile has a molecular weight of 519.00 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[1-[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 166469123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).