N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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

C46H64N10O10 — CID 162648917

IUPACN-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIInChI=1S/C46H64N10O10/c1-31(2)34-14-17-55-42(34)43(49-30-50-55)51-32-6-8-33(9-7-32)53-18-20-54(21-19-53)40(59)13-12-38(57)48-16-23-64-25-27-66-29-28-65-26-24-63-22-15-47-36-5-3-4-35-41(36)46(62)56(45(35)61)37-10-11-39(58)52-44(37)60/h3-5,14,17,30-33,37,47H,6-13,15-16,18-29H2,1-2H3,(H,48,57)(H,49,50,51)(H,52,58,60)
InChIKeyZWNQTQJUJKYBPF-UHFFFAOYSA-N
MW917.08 g/mol
LogP2.20
Rot. Bonds24

About N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 162648917) has the molecular formula C46H64N10O10 and a molecular weight of 917.08 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 CID162648917
Molecular FormulaC46H64N10O10
Molecular Weight917.08 g/mol
Exact Mass916.48
IUPAC NameN-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIInChI=1S/C46H64N10O10/c1-31(2)34-14-17-55-42(34)43(49-30-50-55)51-32-6-8-33(9-7-32)53-18-20-54(21-19-53)40(59)13-12-38(57)48-16-23-64-25-27-66-29-28-65-26-24-63-22-15-47-36-5-3-4-35-41(36)46(62)56(45(35)61)37-10-11-39(58)52-44(37)60/h3-5,14,17,30-33,37,47H,6-13,15-16,18-29H2,1-2H3,(H,48,57)(H,49,50,51)(H,52,58,60)
InChIKeyZWNQTQJUJKYBPF-UHFFFAOYSA-N
XLogP2.20
TPSA227.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.08
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 162648917) is N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12.
What is the InChIKey of N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 ZWNQTQJUJKYBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N10O10/c1-31(2)34-14-17-55-42(34)43(49-30-50-55)51-32-6-8-33(9-7-32)53-18-20-54(21-19-53)40(59)13-12-38(57)48-16-23-64-25-27-66-29-28-65-26-24-63-22-15-47-36-5-3-4-35-41(36)46(62)56(45(35)61)37-10-11-39(58)52-44(37)60/h3-5,14,17,30-33,37,47H,6-13,15-16,18-29H2,1-2H3,(H,48,57)(H,49,50,51)(H,52,58,60).
What are the key properties of N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 917.08 g/mol, XLogP of 2.20, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]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 162648917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).