2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C41H39ClN6O6 — CID 166847124

About 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 166847124) has the molecular formula C41H39ClN6O6 and a molecular weight of 747.25 g/mol. Its IUPAC name is 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
• PubChem CID: 166847124
• Molecular Formula: C41H39ClN6O6
• Molecular Weight: 747.25 g/mol
• Exact Mass: 746.26
• IUPAC Name: 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
• SMILES: N#Cc1ccc(OC2CC3CCC(C2)N3c2ccc(C(=O)N3CCC(N4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)cc1Cl
• InChI: InChI=1S/C41H39ClN6O6/c42-35-19-31(8-3-24(35)20-43)54-32-17-29-6-7-30(18-32)47(29)28-4-1-23(2-5-28)39(51)45-13-11-27(12-14-45)46-21-25-15-33-34(16-26(25)22-46)41(53)48(40(33)52)36-9-10-37(49)44-38(36)50/h1-5,8,15-16,19,27,29-30,32,36H,6-7,9-14,17-18,21-22H2,(H,44,49,50)
• InChIKey: XMUYLTIHKSECHD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 143.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.25
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The IUPAC name of 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 166847124) is 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

What is the SMILES notation for 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The canonical SMILES for 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is N#Cc1ccc(OC2CC3CCC(C2)N3c2ccc(C(=O)N3CCC(N4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)cc2)cc1Cl.

What is the InChIKey of 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

The InChIKey is XMUYLTIHKSECHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN6O6/c42-35-19-31(8-3-24(35)20-43)54-32-17-29-6-7-30(18-32)47(29)28-4-1-23(2-5-28)39(51)45-13-11-27(12-14-45)46-21-25-15-33-34(16-26(25)22-46)41(53)48(40(33)52)36-9-10-37(49)44-38(36)50/h1-5,8,15-16,19,27,29-30,32,36H,6-7,9-14,17-18,21-22H2,(H,44,49,50).

What are the key properties of 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?

2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 747.25 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]piperidine-1-carbonyl]phenyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 166847124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).