2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C48H65N11O6 — CID 162661177

IUPAC2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIInChI=1S/C48H65N11O6/c1-32(2)37-17-21-58-44(37)45(49-31-50-58)51-34-4-6-35(7-5-34)54-26-28-57(29-27-54)43(62)13-12-42(61)56-19-15-33(16-20-56)14-18-53-22-24-55(25-23-53)36-8-9-38-39(30-36)47(64)59(46(38)63)40-10-11-41(60)52(3)48(40)65/h8-9,17,21,30-35,40H,4-7,10-16,18-20,22-29H2,1-3H3,(H,49,50,51)
InChIKeyGDDYLBPIGVZFSF-UHFFFAOYSA-N
MW892.12 g/mol
LogP3.69
Rot. Bonds12

About 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 162661177) has the molecular formula C48H65N11O6 and a molecular weight of 892.12 g/mol. Its IUPAC name is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID162661177
Molecular FormulaC48H65N11O6
Molecular Weight892.12 g/mol
Exact Mass891.51
IUPAC Name2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIInChI=1S/C48H65N11O6/c1-32(2)37-17-21-58-44(37)45(49-31-50-58)51-34-4-6-35(7-5-34)54-26-28-57(29-27-54)43(62)13-12-42(61)56-19-15-33(16-20-56)14-18-53-22-24-55(25-23-53)36-8-9-38-39(30-36)47(64)59(46(38)63)40-10-11-41(60)52(3)48(40)65/h8-9,17,21,30-35,40H,4-7,10-16,18-20,22-29H2,1-3H3,(H,49,50,51)
InChIKeyGDDYLBPIGVZFSF-UHFFFAOYSA-N
XLogP3.69
TPSA167.32 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.12
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 162661177) is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is CC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12.
What is the InChIKey of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is GDDYLBPIGVZFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N11O6/c1-32(2)37-17-21-58-44(37)45(49-31-50-58)51-34-4-6-35(7-5-34)54-26-28-57(29-27-54)43(62)13-12-42(61)56-19-15-33(16-20-56)14-18-53-22-24-55(25-23-53)36-8-9-38-39(30-36)47(64)59(46(38)63)40-10-11-41(60)52(3)48(40)65/h8-9,17,21,30-35,40H,4-7,10-16,18-20,22-29H2,1-3H3,(H,49,50,51).
What are the key properties of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 892.12 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 162661177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).