3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide

C51H57N7O10 — CID 172872744

IUPAC3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCc2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)c1ccccc1
InChIInChI=1S/C51H57N7O10/c1-3-41(35-8-5-4-6-9-35)47(36-12-17-39(59)18-13-36)37-14-19-40(20-15-37)68-29-25-56(2)46(61)23-16-38-34-57(55-54-38)26-28-66-31-33-67-32-30-65-27-24-52-43-11-7-10-42-48(43)51(64)58(50(42)63)44-21-22-45(60)53-49(44)62/h4-15,17-20,34,44,52,59H,3,16,21-33H2,1-2H3,(H,53,60,62)/b47-41+
InChIKeyQWDUSDZQXZGBDE-YXNXHRDCSA-N
MW928.06 g/mol
LogP5.39
Rot. Bonds25

About 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide

3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide (PubChem CID 172872744) has the molecular formula C51H57N7O10 and a molecular weight of 928.06 g/mol. Its IUPAC name is 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
PubChem CID172872744
Molecular FormulaC51H57N7O10
Molecular Weight928.06 g/mol
Exact Mass927.42
IUPAC Name3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCc2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)c1ccccc1
InChIInChI=1S/C51H57N7O10/c1-3-41(35-8-5-4-6-9-35)47(36-12-17-39(59)18-13-36)37-14-19-40(20-15-37)68-29-25-56(2)46(61)23-16-38-34-57(55-54-38)26-28-66-31-33-67-32-30-65-27-24-52-43-11-7-10-42-48(43)51(64)58(50(42)63)44-21-22-45(60)53-49(44)62/h4-15,17-20,34,44,52,59H,3,16,21-33H2,1-2H3,(H,53,60,62)/b47-41+
InChIKeyQWDUSDZQXZGBDE-YXNXHRDCSA-N
XLogP5.39
TPSA203.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.06
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide?
The IUPAC name of 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide (CID 172872744) is 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide?
The canonical SMILES for 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide is CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCc2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)c1ccccc1.
What is the InChIKey of 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide?
The InChIKey is QWDUSDZQXZGBDE-YXNXHRDCSA-N. The full InChI is InChI=1S/C51H57N7O10/c1-3-41(35-8-5-4-6-9-35)47(36-12-17-39(59)18-13-36)37-14-19-40(20-15-37)68-29-25-56(2)46(61)23-16-38-34-57(55-54-38)26-28-66-31-33-67-32-30-65-27-24-52-43-11-7-10-42-48(43)51(64)58(50(42)63)44-21-22-45(60)53-49(44)62/h4-15,17-20,34,44,52,59H,3,16,21-33H2,1-2H3,(H,53,60,62)/b47-41+.
What are the key properties of 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide?
3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide has a molecular weight of 928.06 g/mol, XLogP of 5.39, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide is sourced from PubChem (CID 172872744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).