6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile

C44H45F3N8O6 — CID 162438744

About 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 162438744) has the molecular formula C44H45F3N8O6 and a molecular weight of 838.89 g/mol. Its IUPAC name is 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 162438744
• Molecular Formula: C44H45F3N8O6
• Molecular Weight: 838.89 g/mol
• Exact Mass: 838.34
• IUPAC Name: 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1cnc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C44H45F3N8O6/c45-44(46,47)36-22-39(49-24-28(36)23-48)61-33-19-31-5-6-32(20-33)54(31)41(58)27-1-3-29(4-2-27)53-17-15-51(16-18-53)25-26-11-13-52(14-12-26)30-7-8-34-35(21-30)43(60)55(42(34)59)37-9-10-38(56)50-40(37)57/h1-4,7-8,21-22,24,26,31-33,37H,5-6,9-20,25H2,(H,50,56,57)
• InChIKey: NKMHRDYKNKHHHM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 159.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.89
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 162438744) is 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cnc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)cc1C(F)(F)F.

What is the InChIKey of 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is NKMHRDYKNKHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3N8O6/c45-44(46,47)36-22-39(49-24-28(36)23-48)61-33-19-31-5-6-32(20-33)54(31)41(58)27-1-3-29(4-2-27)53-17-15-51(16-18-53)25-26-11-13-52(14-12-26)30-7-8-34-35(21-30)43(60)55(42(34)59)37-9-10-38(56)50-40(37)57/h1-4,7-8,21-22,24,26,31-33,37H,5-6,9-20,25H2,(H,50,56,57).

What are the key properties of 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile?

6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 838.89 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 162438744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).