4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile

C38H43FN6O5 — CID 177335204

About 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile

4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile (PubChem CID 177335204) has the molecular formula C38H43FN6O5 and a molecular weight of 682.80 g/mol. Its IUPAC name is 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile
• PubChem CID: 177335204
• Molecular Formula: C38H43FN6O5
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.33
• IUPAC Name: 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile
• SMILES: CNCCOCCc1cc(N2CCN(C(C)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccc1C#N
• InChI: InChI=1S/C38H43FN6O5/c1-25(43-14-16-44(17-15-43)30-9-8-28(22-40)27(20-30)12-18-49-19-13-41-2)26-6-7-29(33(39)21-26)24-50-35-5-3-4-31-32(35)23-45(38(31)48)34-10-11-36(46)42-37(34)47/h3-9,20-21,25,34,41H,10-19,23-24H2,1-2H3,(H,42,46,47)/t25?,34-/m0/s1
• InChIKey: QNYFOYAGQDLNRN-NCJJPXCVSA-N
• XLogP: 3.70
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile?

The IUPAC name of 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile (CID 177335204) is 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile.

What is the SMILES notation for 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile?

The canonical SMILES for 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile is CNCCOCCc1cc(N2CCN(C(C)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccc1C#N.

What is the InChIKey of 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile?

The InChIKey is QNYFOYAGQDLNRN-NCJJPXCVSA-N. The full InChI is InChI=1S/C38H43FN6O5/c1-25(43-14-16-44(17-15-43)30-9-8-28(22-40)27(20-30)12-18-49-19-13-41-2)26-6-7-29(33(39)21-26)24-50-35-5-3-4-31-32(35)23-45(38(31)48)34-10-11-36(46)42-37(34)47/h3-9,20-21,25,34,41H,10-19,23-24H2,1-2H3,(H,42,46,47)/t25?,34-/m0/s1.

What are the key properties of 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile?

4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile has a molecular weight of 682.80 g/mol, XLogP of 3.70, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperazin-1-yl]-2-[2-[2-(methylamino)ethoxy]ethyl]benzonitrile is sourced from PubChem (CID 177335204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).