2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C44H43ClN8O6 — CID 170198746

About 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 170198746) has the molecular formula C44H43ClN8O6 and a molecular weight of 815.33 g/mol. Its IUPAC name is 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 170198746
• Molecular Formula: C44H43ClN8O6
• Molecular Weight: 815.33 g/mol
• Exact Mass: 814.30
• IUPAC Name: 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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(c5cnc6c(n5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)ccc2C1=O
• InChI: InChI=1S/C44H43ClN8O6/c1-43(2)41(44(3,4)42(43)59-29-9-8-26(19-46)31(45)18-29)52-21-27-17-25(7-10-30(27)38(52)56)6-5-24-13-15-50(16-14-24)28-22-51(23-28)33-20-47-35-36(48-33)40(58)53(39(35)57)32-11-12-34(54)49-37(32)55/h7-10,17-18,20,24,28,32,41-42H,11-16,21-23H2,1-4H3,(H,49,54,55)
• InChIKey: GKUAHSGWSHPLML-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 169.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.33
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 170198746) is 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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(c5cnc6c(n5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)ccc2C1=O.

What is the InChIKey of 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is GKUAHSGWSHPLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClN8O6/c1-43(2)41(44(3,4)42(43)59-29-9-8-26(19-46)31(45)18-29)52-21-27-17-25(7-10-30(27)38(52)56)6-5-24-13-15-50(16-14-24)28-22-51(23-28)33-20-47-35-36(48-33)40(58)53(39(35)57)32-11-12-34(54)49-37(32)55/h7-10,17-18,20,24,28,32,41-42H,11-16,21-23H2,1-4H3,(H,49,54,55).

What are the key properties of 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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 815.33 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyrazin-3-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 170198746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).