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

C43H46ClFN8O5 — CID 177076937

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

2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (PubChem CID 177076937) has the molecular formula C43H46ClFN8O5 and a molecular weight of 809.34 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• PubChem CID: 177076937
• Molecular Formula: C43H46ClFN8O5
• Molecular Weight: 809.34 g/mol
• Exact Mass: 808.33
• IUPAC Name: 2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• SMILES: N#Cc1ccc(OC2CCC(N3Cc4nc(N5CCN(CC6CCN(c7cc8c(cc7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1Cl
• InChI: InChI=1S/C43H46ClFN8O5/c44-34-20-31(4-1-27(34)22-46)58-30-5-2-29(3-6-30)52-25-36-32(42(52)56)7-9-39(47-36)51-17-15-49(16-18-51)23-26-11-13-50(14-12-26)38-21-33-28(19-35(38)45)24-53(43(33)57)37-8-10-40(54)48-41(37)55/h1,4,7,9,19-21,26,29-30,37H,2-3,5-6,8,10-18,23-25H2,(H,48,54,55)
• InChIKey: MANLWIVJTGBGMM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 142.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.34
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (CID 177076937) is 2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-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-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is N#Cc1ccc(OC2CCC(N3Cc4nc(N5CCN(CC6CCN(c7cc8c(cc7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ccc4C3=O)CC2)cc1Cl.

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

The InChIKey is MANLWIVJTGBGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClFN8O5/c44-34-20-31(4-1-27(34)22-46)58-30-5-2-29(3-6-30)52-25-36-32(42(52)56)7-9-39(47-36)51-17-15-49(16-18-51)23-26-11-13-50(14-12-26)38-21-33-28(19-35(38)45)24-53(43(33)57)37-8-10-40(54)48-41(37)55/h1,4,7,9,19-21,26,29-30,37H,2-3,5-6,8,10-18,23-25H2,(H,48,54,55).

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

2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile has a molecular weight of 809.34 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 177076937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).