4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile

C35H33FN4O5 — CID 177335266

About 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile

4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile (PubChem CID 177335266) has the molecular formula C35H33FN4O5 and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile
• PubChem CID: 177335266
• Molecular Formula: C35H33FN4O5
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.24
• IUPAC Name: 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile
• SMILES: C=Cc1cc(N2CCC(C(O)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccc1C#N
• InChI: InChI=1S/C35H33FN4O5/c1-2-21-16-26(9-8-24(21)18-37)39-14-12-22(13-15-39)33(42)23-6-7-25(29(36)17-23)20-45-31-5-3-4-27-28(31)19-40(35(27)44)30-10-11-32(41)38-34(30)43/h2-9,16-17,22,30,33,42H,1,10-15,19-20H2,(H,38,41,43)/t30-,33?/m0/s1
• InChIKey: NCLHPLVPWYKZRY-JKNLKRECSA-N
• XLogP: 4.63
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile?

The IUPAC name of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile (CID 177335266) is 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile.

What is the SMILES notation for 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile?

The canonical SMILES for 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile is C=Cc1cc(N2CCC(C(O)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccc1C#N.

What is the InChIKey of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile?

The InChIKey is NCLHPLVPWYKZRY-JKNLKRECSA-N. The full InChI is InChI=1S/C35H33FN4O5/c1-2-21-16-26(9-8-24(21)18-37)39-14-12-22(13-15-39)33(42)23-6-7-25(29(36)17-23)20-45-31-5-3-4-27-28(31)19-40(35(27)44)30-10-11-32(41)38-34(30)43/h2-9,16-17,22,30,33,42H,1,10-15,19-20H2,(H,38,41,43)/t30-,33?/m0/s1.

What are the key properties of 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile?

4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile has a molecular weight of 608.67 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-2-ethenylbenzonitrile is sourced from PubChem (CID 177335266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).