4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C39H39FN8O6 — CID 168871966

About 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 168871966) has the molecular formula C39H39FN8O6 and a molecular weight of 734.79 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• PubChem CID: 168871966
• Molecular Formula: C39H39FN8O6
• Molecular Weight: 734.79 g/mol
• Exact Mass: 734.30
• IUPAC Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• SMILES: CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(Cc5cc(F)c6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1)c1ccccc1
• InChI: InChI=1S/C39H39FN8O6/c1-54-34(24-5-3-2-4-6-24)39(53)47-21-28-30(22-47)43-44-35(28)42-36(50)25-7-9-27(10-8-25)46-15-13-45(14-16-46)19-23-17-26-20-48(38(52)33(26)29(40)18-23)31-11-12-32(49)41-37(31)51/h2-10,17-18,31,34H,11-16,19-22H2,1H3,(H,41,49,51)(H2,42,43,44,50)/t31?,34-/m1/s1
• InChIKey: KOYAUCJXQFTFDN-MGCITJBXSA-N
• XLogP: 3.11
• TPSA: 160.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.79
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 168871966) is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The canonical SMILES for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(Cc5cc(F)c6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1)c1ccccc1.

What is the InChIKey of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The InChIKey is KOYAUCJXQFTFDN-MGCITJBXSA-N. The full InChI is InChI=1S/C39H39FN8O6/c1-54-34(24-5-3-2-4-6-24)39(53)47-21-28-30(22-47)43-44-35(28)42-36(50)25-7-9-27(10-8-25)46-15-13-45(14-16-46)19-23-17-26-20-48(38(52)33(26)29(40)18-23)31-11-12-32(49)41-37(31)51/h2-10,17-18,31,34H,11-16,19-22H2,1H3,(H,41,49,51)(H2,42,43,44,50)/t31?,34-/m1/s1.

What are the key properties of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 734.79 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 168871966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).