5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide

C44H51FN12O6 — CID 166452769

About 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 166452769) has the molecular formula C44H51FN12O6 and a molecular weight of 862.97 g/mol. Its IUPAC name is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 166452769
• Molecular Formula: C44H51FN12O6
• Molecular Weight: 862.97 g/mol
• Exact Mass: 862.40
• IUPAC Name: 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCN(C2CC3CC2N(c2nnc(C(N)=O)c(Nc4ccc(C5CCN(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)n2)C3)C1=O
• InChI: InChI=1S/C44H51FN12O6/c1-52-16-17-55(44(52)63)34-18-25-19-35(34)56(23-25)43-49-39(37(38(46)59)50-51-43)47-28-4-2-26(3-5-28)27-10-12-53(13-11-27)22-24-8-14-54(15-9-24)33-21-30-29(20-31(33)45)41(61)57(42(30)62)32-6-7-36(58)48-40(32)60/h2-5,20-21,24-25,27,32,34-35H,6-19,22-23H2,1H3,(H2,46,59)(H,47,49,51)(H,48,58,60)
• InChIKey: XXYYNOSQKJLIMX-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 210.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.97
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide (CID 166452769) is 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide is CN1CCN(C2CC3CC2N(c2nnc(C(N)=O)c(Nc4ccc(C5CCN(CC6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)n2)C3)C1=O.

What is the InChIKey of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is XXYYNOSQKJLIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN12O6/c1-52-16-17-55(44(52)63)34-18-25-19-35(34)56(23-25)43-49-39(37(38(46)59)50-51-43)47-28-4-2-26(3-5-28)27-10-12-53(13-11-27)22-24-8-14-54(15-9-24)33-21-30-29(20-31(33)45)41(61)57(42(30)62)32-6-7-36(58)48-40(32)60/h2-5,20-21,24-25,27,32,34-35H,6-19,22-23H2,1H3,(H2,46,59)(H,47,49,51)(H,48,58,60).

What are the key properties of 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 862.97 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[6-(3-methyl-2-oxoimidazolidin-1-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).