4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C45H46FN9O7 — CID 170156032

About 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 170156032) has the molecular formula C45H46FN9O7 and a molecular weight of 843.92 g/mol. Its IUPAC name is 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• PubChem CID: 170156032
• Molecular Formula: C45H46FN9O7
• Molecular Weight: 843.92 g/mol
• Exact Mass: 843.35
• IUPAC Name: 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• SMILES: COc1ccccc1CC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCC(CN5CC6CC5CN6c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1
• InChI: InChI=1S/C45H46FN9O7/c1-62-38-5-3-2-4-27(38)16-40(57)53-23-33-35(24-53)49-50-41(33)48-42(58)26-6-8-28(9-7-26)51-14-12-25(13-15-51)20-52-21-30-17-29(52)22-54(30)37-19-32-31(18-34(37)46)44(60)55(45(32)61)36-10-11-39(56)47-43(36)59/h2-9,18-19,25,29-30,36H,10-17,20-24H2,1H3,(H,47,56,59)(H2,48,49,50,58)
• InChIKey: SIKHXKJZRUWBPL-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 180.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The IUPAC name of 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 170156032) is 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The canonical SMILES for 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is COc1ccccc1CC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCC(CN5CC6CC5CN6c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1.

What is the InChIKey of 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The InChIKey is SIKHXKJZRUWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN9O7/c1-62-38-5-3-2-4-27(38)16-40(57)53-23-33-35(24-53)49-50-41(33)48-42(58)26-6-8-28(9-7-26)51-14-12-25(13-15-51)20-52-21-30-17-29(52)22-54(30)37-19-32-31(18-34(37)46)44(60)55(45(32)61)36-10-11-39(56)47-43(36)59/h2-9,18-19,25,29-30,36H,10-17,20-24H2,1H3,(H,47,56,59)(H2,48,49,50,58).

What are the key properties of 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 843.92 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidin-1-yl]-N-[5-[2-(2-methoxyphenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 170156032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).