2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile

C44H50ClFN8O5 — CID 155219384

About 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile

2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (PubChem CID 155219384) has the molecular formula C44H50ClFN8O5 and a molecular weight of 825.39 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• PubChem CID: 155219384
• Molecular Formula: C44H50ClFN8O5
• Molecular Weight: 825.39 g/mol
• Exact Mass: 824.36
• IUPAC Name: 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• SMILES: CN(Cc1cc(N2CCN(CC3CCN(c4ccc5c(n4)CN(C4CCC(Oc6ccc(C#N)c(Cl)c6)CC4)C5=O)CC3)CC2)c(F)cc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C44H50ClFN8O5/c1-50(39-9-11-42(56)49-43(39)57)25-30-21-40(37(46)20-31(30)27-55)52-18-16-51(17-19-52)24-28-12-14-53(15-13-28)41-10-8-35-38(48-41)26-54(44(35)58)32-3-6-33(7-4-32)59-34-5-2-29(23-47)36(45)22-34/h2,5,8,10,20-22,27-28,32-33,39H,3-4,6-7,9,11-19,24-26H2,1H3,(H,49,56,57)
• InChIKey: SVRGXJJECOJTJW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 142.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.39
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (CID 155219384) is 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is CN(Cc1cc(N2CCN(CC3CCN(c4ccc5c(n4)CN(C4CCC(Oc6ccc(C#N)c(Cl)c6)CC4)C5=O)CC3)CC2)c(F)cc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The InChIKey is SVRGXJJECOJTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClFN8O5/c1-50(39-9-11-42(56)49-43(39)57)25-30-21-40(37(46)20-31(30)27-55)52-18-16-51(17-19-52)24-28-12-14-53(15-13-28)41-10-8-35-38(48-41)26-54(44(35)58)32-3-6-33(7-4-32)59-34-5-2-29(23-47)36(45)22-34/h2,5,8,10,20-22,27-28,32-33,39H,3-4,6-7,9,11-19,24-26H2,1H3,(H,49,56,57).

What are the key properties of 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile has a molecular weight of 825.39 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 155219384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).