N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide

C42H56N10O6 — CID 162650502

IUPACN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide
SMILESCC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIInChI=1S/C42H56N10O6/c1-27(2)30-18-21-51-38(30)39(45-26-46-51)47-28-10-12-29(13-11-28)49-22-24-50(25-23-49)36(55)17-16-34(53)44-20-6-4-3-5-19-43-32-9-7-8-31-37(32)42(58)52(41(31)57)33-14-15-35(54)48-40(33)56/h7-9,18,21,26-29,33,43H,3-6,10-17,19-20,22-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56)
InChIKeyQNSXCVHZCXUIBB-UHFFFAOYSA-N
MW796.97 g/mol
LogP3.69
Rot. Bonds16

About N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide

N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide (PubChem CID 162650502) has the molecular formula C42H56N10O6 and a molecular weight of 796.97 g/mol. Its IUPAC name is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide
PubChem CID162650502
Molecular FormulaC42H56N10O6
Molecular Weight796.97 g/mol
Exact Mass796.44
IUPAC NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide
SMILESCC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIInChI=1S/C42H56N10O6/c1-27(2)30-18-21-51-38(30)39(45-26-46-51)47-28-10-12-29(13-11-28)49-22-24-50(25-23-49)36(55)17-16-34(53)44-20-6-4-3-5-19-43-32-9-7-8-31-37(32)42(58)52(41(31)57)33-14-15-35(54)48-40(33)56/h7-9,18,21,26-29,33,43H,3-6,10-17,19-20,22-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56)
InChIKeyQNSXCVHZCXUIBB-UHFFFAOYSA-N
XLogP3.69
TPSA190.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide?
The IUPAC name of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide (CID 162650502) is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide is CC(C)c1ccn2ncnc(NC3CCC(N4CCN(C(=O)CCC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12.
What is the InChIKey of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide?
The InChIKey is QNSXCVHZCXUIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N10O6/c1-27(2)30-18-21-51-38(30)39(45-26-46-51)47-28-10-12-29(13-11-28)49-22-24-50(25-23-49)36(55)17-16-34(53)44-20-6-4-3-5-19-43-32-9-7-8-31-37(32)42(58)52(41(31)57)33-14-15-35(54)48-40(33)56/h7-9,18,21,26-29,33,43H,3-6,10-17,19-20,22-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56).
What are the key properties of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide?
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide has a molecular weight of 796.97 g/mol, XLogP of 3.69, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 162650502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).