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

C42H56N10O8 — CID 162662825

IUPACN-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIInChI=1S/C42H56N10O8/c1-27(2)30-14-17-51-38(30)39(45-26-46-51)47-28-6-8-29(9-7-28)49-18-20-50(21-19-49)36(55)13-12-34(53)44-16-23-60-25-24-59-22-15-43-32-5-3-4-31-37(32)42(58)52(41(31)57)33-10-11-35(54)48-40(33)56/h3-5,14,17,26-29,33,43H,6-13,15-16,18-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56)
InChIKeyKDSWYNPXRVTAIR-UHFFFAOYSA-N
MW828.97 g/mol
LogP2.16
Rot. Bonds18

About N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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 162662825) has the molecular formula C42H56N10O8 and a molecular weight of 828.97 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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 CID162662825
Molecular FormulaC42H56N10O8
Molecular Weight828.97 g/mol
Exact Mass828.43
IUPAC NameN-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIInChI=1S/C42H56N10O8/c1-27(2)30-14-17-51-38(30)39(45-26-46-51)47-28-6-8-29(9-7-28)49-18-20-50(21-19-49)36(55)13-12-34(53)44-16-23-60-25-24-59-22-15-43-32-5-3-4-31-37(32)42(58)52(41(31)57)33-10-11-35(54)48-40(33)56/h3-5,14,17,26-29,33,43H,6-13,15-16,18-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56)
InChIKeyKDSWYNPXRVTAIR-UHFFFAOYSA-N
XLogP2.16
TPSA208.91 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.97
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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 162662825) is N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12.
What is the InChIKey of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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 KDSWYNPXRVTAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N10O8/c1-27(2)30-14-17-51-38(30)39(45-26-46-51)47-28-6-8-29(9-7-28)49-18-20-50(21-19-49)36(55)13-12-34(53)44-16-23-60-25-24-59-22-15-43-32-5-3-4-31-37(32)42(58)52(41(31)57)33-10-11-35(54)48-40(33)56/h3-5,14,17,26-29,33,43H,6-13,15-16,18-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56).
What are the key properties of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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 828.97 g/mol, XLogP of 2.16, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-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 162662825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).