2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C46H47ClN6O5 — CID 166935450

About 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 166935450) has the molecular formula C46H47ClN6O5 and a molecular weight of 799.37 g/mol. Its IUPAC name is 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 166935450
• Molecular Formula: C46H47ClN6O5
• Molecular Weight: 799.37 g/mol
• Exact Mass: 798.33
• IUPAC Name: 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#CC3CCN(C4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)ccc2C1=O
• InChI: InChI=1S/C46H47ClN6O5/c1-45(2)43(46(3,4)44(45)58-34-10-8-29(22-48)37(47)21-34)53-24-30-19-28(7-11-35(30)42(53)57)6-5-27-15-17-50(18-16-27)33-25-51(26-33)32-9-12-36-31(20-32)23-52(41(36)56)38-13-14-39(54)49-40(38)55/h7-12,19-21,27,33,38,43-44H,13-18,23-26H2,1-4H3,(H,49,54,55)
• InChIKey: LHJLHQQDXFVEFZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.37
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 166935450) is 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#CC3CCN(C4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)ccc2C1=O.

What is the InChIKey of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is LHJLHQQDXFVEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClN6O5/c1-45(2)43(46(3,4)44(45)58-34-10-8-29(22-48)37(47)21-34)53-24-30-19-28(7-11-35(30)42(53)57)6-5-27-15-17-50(18-16-27)33-25-51(26-33)32-9-12-36-31(20-32)23-52(41(36)56)38-13-14-39(54)49-40(38)55/h7-12,19-21,27,33,38,43-44H,13-18,23-26H2,1-4H3,(H,49,54,55).

What are the key properties of 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 799.37 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 166935450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).