2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione

C34H37FN4O4 — CID 170784474

About 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione (PubChem CID 170784474) has the molecular formula C34H37FN4O4 and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione
• PubChem CID: 170784474
• Molecular Formula: C34H37FN4O4
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione
• SMILES: CC1(C)CCC(CN2CC3CCC2CN3c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)=C(c2ccc(F)cc2)C1
• InChI: InChI=1S/C34H37FN4O4/c1-34(2)14-13-21(28(16-34)20-3-5-22(35)6-4-20)17-37-18-25-8-7-24(37)19-38(25)23-9-10-26-27(15-23)33(43)39(32(26)42)29-11-12-30(40)36-31(29)41/h3-6,9-10,15,24-25,29H,7-8,11-14,16-19H2,1-2H3,(H,36,40,41)
• InChIKey: CUEAAWBVEANTTF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione (CID 170784474) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione is CC1(C)CCC(CN2CC3CCC2CN3c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)=C(c2ccc(F)cc2)C1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

The InChIKey is CUEAAWBVEANTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O4/c1-34(2)14-13-21(28(16-34)20-3-5-22(35)6-4-20)17-37-18-25-8-7-24(37)19-38(25)23-9-10-26-27(15-23)33(43)39(32(26)42)29-11-12-30(40)36-31(29)41/h3-6,9-10,15,24-25,29H,7-8,11-14,16-19H2,1-2H3,(H,36,40,41).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione has a molecular weight of 584.69 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 170784474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).