2-(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

C47H63N11O6 — CID 162366970

IUPAC2-(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)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIInChI=1S/C47H63N11O6/c1-31(2)36-16-20-57-43(36)44(48-30-49-57)50-33-3-5-34(6-4-33)53-25-27-56(28-26-53)42(61)12-11-41(60)55-18-14-32(15-19-55)13-17-52-21-23-54(24-22-52)35-7-8-37-38(29-35)47(64)58(46(37)63)39-9-10-40(59)51-45(39)62/h7-8,16,20,29-34,39H,3-6,9-15,17-19,21-28H2,1-2H3,(H,48,49,50)(H,51,59,62)
InChIKeyZUODKONSNNHSAJ-UHFFFAOYSA-N
MW878.09 g/mol
LogP3.35
Rot. Bonds12

About 2-(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-(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 162366970) has the molecular formula C47H63N11O6 and a molecular weight of 878.09 g/mol. Its IUPAC name is 2-(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-(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 CID162366970
Molecular FormulaC47H63N11O6
Molecular Weight878.09 g/mol
Exact Mass877.50
IUPAC Name2-(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)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIInChI=1S/C47H63N11O6/c1-31(2)36-16-20-57-43(36)44(48-30-49-57)50-33-3-5-34(6-4-33)53-25-27-56(28-26-53)42(61)12-11-41(60)55-18-14-32(15-19-55)13-17-52-21-23-54(24-22-52)35-7-8-37-38(29-35)47(64)58(46(37)63)39-9-10-40(59)51-45(39)62/h7-8,16,20,29-34,39H,3-6,9-15,17-19,21-28H2,1-2H3,(H,48,49,50)(H,51,59,62)
InChIKeyZUODKONSNNHSAJ-UHFFFAOYSA-N
XLogP3.35
TPSA176.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.09
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(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-(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-(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 162366970) is 2-(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-(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-(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)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12.
What is the InChIKey of 2-(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 ZUODKONSNNHSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N11O6/c1-31(2)36-16-20-57-43(36)44(48-30-49-57)50-33-3-5-34(6-4-33)53-25-27-56(28-26-53)42(61)12-11-41(60)55-18-14-32(15-19-55)13-17-52-21-23-54(24-22-52)35-7-8-37-38(29-35)47(64)58(46(37)63)39-9-10-40(59)51-45(39)62/h7-8,16,20,29-34,39H,3-6,9-15,17-19,21-28H2,1-2H3,(H,48,49,50)(H,51,59,62).
What are the key properties of 2-(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-(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 878.09 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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 162366970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).