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

C43H40ClN7O6 — CID 170198804

About 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]azetidin-3-yl]azetidin-3-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]pyridin-2-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 170198804) has the molecular formula C43H40ClN7O6 and a molecular weight of 786.29 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]pyridin-2-yl]azetidin-3-yl]azetidin-3-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]pyridin-2-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 170198804
• Molecular Formula: C43H40ClN7O6
• Molecular Weight: 786.29 g/mol
• Exact Mass: 785.27
• IUPAC Name: 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]azetidin-3-yl]azetidin-3-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#CC3CN(C4CN(c5ccc6c(n5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)ccc2C1=O
• InChI: InChI=1S/C43H40ClN7O6/c1-42(2)40(43(3,4)41(42)57-28-9-8-25(17-45)31(44)16-28)50-20-26-15-23(7-10-29(26)37(50)54)5-6-24-18-48(19-24)27-21-49(22-27)33-13-11-30-35(46-33)39(56)51(38(30)55)32-12-14-34(52)47-36(32)53/h7-11,13,15-16,24,27,32,40-41H,12,14,18-22H2,1-4H3,(H,47,52,53)
• InChIKey: QCJMCIWPOJVDQK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 156.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.29
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]pyridin-2-yl]azetidin-3-yl]azetidin-3-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]pyridin-2-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 170198804) is 2-chloro-4-[3-[6-[2-[1-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]azetidin-3-yl]azetidin-3-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]pyridin-2-yl]azetidin-3-yl]azetidin-3-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]pyridin-2-yl]azetidin-3-yl]azetidin-3-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#CC3CN(C4CN(c5ccc6c(n5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)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]pyridin-2-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is QCJMCIWPOJVDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40ClN7O6/c1-42(2)40(43(3,4)41(42)57-28-9-8-25(17-45)31(44)16-28)50-20-26-15-23(7-10-29(26)37(50)54)5-6-24-18-48(19-24)27-21-49(22-27)33-13-11-30-35(46-33)39(56)51(38(30)55)32-12-14-34(52)47-36(32)53/h7-11,13,15-16,24,27,32,40-41H,12,14,18-22H2,1-4H3,(H,47,52,53).

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]pyridin-2-yl]azetidin-3-yl]azetidin-3-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]pyridin-2-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 786.29 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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]pyridin-2-yl]azetidin-3-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 170198804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).