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

C40H49N9O5 — CID 153403670

IUPACN-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide
SMILESCC(C)c1cnn2c(NCc3ccc(C(=O)NCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C40H49N9O5/c1-25(2)31-23-43-49-35(31)45-40(54-29-17-20-47(3)21-18-29)46-39(49)42-22-26-11-13-28(14-12-26)36(51)41-19-6-4-5-8-27-9-7-10-30-32(27)24-48(38(30)53)33-15-16-34(50)44-37(33)52/h7,9-14,23,25,29,33H,4-6,8,15-22,24H2,1-3H3,(H,41,51)(H,42,45,46)(H,44,50,52)
InChIKeyYXHOQLIXFLCIRB-UHFFFAOYSA-N
MW735.89 g/mol
LogP4.24
Rot. Bonds14

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

N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide (PubChem CID 153403670) has the molecular formula C40H49N9O5 and a molecular weight of 735.89 g/mol. Its IUPAC name is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide
PubChem CID153403670
Molecular FormulaC40H49N9O5
Molecular Weight735.89 g/mol
Exact Mass735.39
IUPAC NameN-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide
SMILESCC(C)c1cnn2c(NCc3ccc(C(=O)NCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C40H49N9O5/c1-25(2)31-23-43-49-35(31)45-40(54-29-17-20-47(3)21-18-29)46-39(49)42-22-26-11-13-28(14-12-26)36(51)41-19-6-4-5-8-27-9-7-10-30-32(27)24-48(38(30)53)33-15-16-34(50)44-37(33)52/h7,9-14,23,25,29,33H,4-6,8,15-22,24H2,1-3H3,(H,41,51)(H,42,45,46)(H,44,50,52)
InChIKeyYXHOQLIXFLCIRB-UHFFFAOYSA-N
XLogP4.24
TPSA163.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide (CID 153403670) is N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide is CC(C)c1cnn2c(NCc3ccc(C(=O)NCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide?
The InChIKey is YXHOQLIXFLCIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O5/c1-25(2)31-23-43-49-35(31)45-40(54-29-17-20-47(3)21-18-29)46-39(49)42-22-26-11-13-28(14-12-26)36(51)41-19-6-4-5-8-27-9-7-10-30-32(27)24-48(38(30)53)33-15-16-34(50)44-37(33)52/h7,9-14,23,25,29,33H,4-6,8,15-22,24H2,1-3H3,(H,41,51)(H,42,45,46)(H,44,50,52).
What are the key properties of N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide?
N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide has a molecular weight of 735.89 g/mol, XLogP of 4.24, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 153403670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).