4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide

C44H57N11O5 — CID 152921700

IUPAC4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C44H57N11O5/c1-29(2)35-27-46-55-39(35)49-43(60-33-17-20-51(3)21-18-33)50-42(55)45-26-30-11-13-32(14-12-30)47-44(59)53-24-22-52(23-25-53)19-6-4-5-8-31-9-7-10-34-36(31)28-54(41(34)58)37-15-16-38(56)48-40(37)57/h7,9-14,27,29,33,37H,4-6,8,15-26,28H2,1-3H3,(H,47,59)(H,45,49,50)(H,48,56,57)
InChIKeyUJFIRAYRNIBTHQ-UHFFFAOYSA-N
MW820.01 g/mol
LogP4.66
Rot. Bonds14

About 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide

4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 152921700) has the molecular formula C44H57N11O5 and a molecular weight of 820.01 g/mol. Its IUPAC name is 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide
PubChem CID152921700
Molecular FormulaC44H57N11O5
Molecular Weight820.01 g/mol
Exact Mass819.45
IUPAC Name4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C44H57N11O5/c1-29(2)35-27-46-55-39(35)49-43(60-33-17-20-51(3)21-18-33)50-42(55)45-26-30-11-13-32(14-12-30)47-44(59)53-24-22-52(23-25-53)19-6-4-5-8-31-9-7-10-34-36(31)28-54(41(34)58)37-15-16-38(56)48-40(37)57/h7,9-14,27,29,33,37H,4-6,8,15-26,28H2,1-3H3,(H,47,59)(H,45,49,50)(H,48,56,57)
InChIKeyUJFIRAYRNIBTHQ-UHFFFAOYSA-N
XLogP4.66
TPSA169.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide (CID 152921700) is 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The InChIKey is UJFIRAYRNIBTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N11O5/c1-29(2)35-27-46-55-39(35)49-43(60-33-17-20-51(3)21-18-33)50-42(55)45-26-30-11-13-32(14-12-30)47-44(59)53-24-22-52(23-25-53)19-6-4-5-8-31-9-7-10-34-36(31)28-54(41(34)58)37-15-16-38(56)48-40(37)57/h7,9-14,27,29,33,37H,4-6,8,15-26,28H2,1-3H3,(H,47,59)(H,45,49,50)(H,48,56,57).
What are the key properties of 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 820.01 g/mol, XLogP of 4.66, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 152921700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).