2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide

C42H47N11O8 — CID 164612554

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-n3ccnc3)nc(OC3CCN(CCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc12
InChIInChI=1S/C42H47N11O8/c1-26(2)30-23-46-53-37(30)48-42(49-41(53)45-22-27-6-3-4-8-31(27)51-18-14-43-25-51)61-28-12-16-50(17-13-28)19-21-59-20-15-44-35(55)24-60-33-9-5-7-29-36(33)40(58)52(39(29)57)32-10-11-34(54)47-38(32)56/h3-9,14,18,23,25-26,28,32H,10-13,15-17,19-22,24H2,1-2H3,(H,44,55)(H,45,48,49)(H,47,54,56)
InChIKeyAWFBUSVQWXVFNY-UHFFFAOYSA-N
MW833.91 g/mol
LogP2.50
Rot. Bonds17

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide (PubChem CID 164612554) has the molecular formula C42H47N11O8 and a molecular weight of 833.91 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide
PubChem CID164612554
Molecular FormulaC42H47N11O8
Molecular Weight833.91 g/mol
Exact Mass833.36
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-n3ccnc3)nc(OC3CCN(CCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc12
InChIInChI=1S/C42H47N11O8/c1-26(2)30-23-46-53-37(30)48-42(49-41(53)45-22-27-6-3-4-8-31(27)51-18-14-43-25-51)61-28-12-16-50(17-13-28)19-21-59-20-15-44-35(55)24-60-33-9-5-7-29-36(33)40(58)52(39(29)57)32-10-11-34(54)47-38(32)56/h3-9,14,18,23,25-26,28,32H,10-13,15-17,19-22,24H2,1-2H3,(H,44,55)(H,45,48,49)(H,47,54,56)
InChIKeyAWFBUSVQWXVFNY-UHFFFAOYSA-N
XLogP2.50
TPSA216.51 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.91
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide 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 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide (CID 164612554) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide is CC(C)c1cnn2c(NCc3ccccc3-n3ccnc3)nc(OC3CCN(CCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc12.
What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide?
The InChIKey is AWFBUSVQWXVFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N11O8/c1-26(2)30-23-46-53-37(30)48-42(49-41(53)45-22-27-6-3-4-8-31(27)51-18-14-43-25-51)61-28-12-16-50(17-13-28)19-21-59-20-15-44-35(55)24-60-33-9-5-7-29-36(33)40(58)52(39(29)57)32-10-11-34(54)47-38(32)56/h3-9,14,18,23,25-26,28,32H,10-13,15-17,19-22,24H2,1-2H3,(H,44,55)(H,45,48,49)(H,47,54,56).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide?
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide has a molecular weight of 833.91 g/mol, XLogP of 2.50, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[4-[4-[(2-imidazol-1-ylphenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidin-1-yl]ethoxy]ethyl]acetamide is sourced from PubChem (CID 164612554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).