2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione

C46H61N11O6 — CID 162675573

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIInChI=1S/C46H61N11O6/c1-30(2)35-15-18-56-42(35)43(47-29-48-56)49-32-3-5-33(6-4-32)52-23-25-55(26-24-52)41(60)12-11-40(59)54-16-13-31(14-17-54)28-51-19-21-53(22-20-51)34-7-8-36-37(27-34)46(63)57(45(36)62)38-9-10-39(58)50-44(38)61/h7-8,15,18,27,29-33,38H,3-6,9-14,16-17,19-26,28H2,1-2H3,(H,47,48,49)(H,50,58,61)
InChIKeyPVLXFMAKABZOPF-UHFFFAOYSA-N
MW864.06 g/mol
LogP2.96
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 162675573) has the molecular formula C46H61N11O6 and a molecular weight of 864.06 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID162675573
Molecular FormulaC46H61N11O6
Molecular Weight864.06 g/mol
Exact Mass863.48
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIInChI=1S/C46H61N11O6/c1-30(2)35-15-18-56-42(35)43(47-29-48-56)49-32-3-5-33(6-4-32)52-23-25-55(26-24-52)41(60)12-11-40(59)54-16-13-31(14-17-54)28-51-19-21-53(22-20-51)34-7-8-36-37(27-34)46(63)57(45(36)62)38-9-10-39(58)50-44(38)61/h7-8,15,18,27,29-33,38H,3-6,9-14,16-17,19-26,28H2,1-2H3,(H,47,48,49)(H,50,58,61)
InChIKeyPVLXFMAKABZOPF-UHFFFAOYSA-N
XLogP2.96
TPSA176.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.06
LogP ≤ 52.96
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-[[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]methyl]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-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 162675573) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione is CC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(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-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is PVLXFMAKABZOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N11O6/c1-30(2)35-15-18-56-42(35)43(47-29-48-56)49-32-3-5-33(6-4-32)52-23-25-55(26-24-52)41(60)12-11-40(59)54-16-13-31(14-17-54)28-51-19-21-53(22-20-51)34-7-8-36-37(27-34)46(63)57(45(36)62)38-9-10-39(58)50-44(38)61/h7-8,15,18,27,29-33,38H,3-6,9-14,16-17,19-26,28H2,1-2H3,(H,47,48,49)(H,50,58,61).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 864.06 g/mol, XLogP of 2.96, 11 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-[[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]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 162675573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).