N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide

C41H44N8O9 — CID 136501566

IUPACN'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCN(C)C(=O)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)c(O)cc1O
InChIInChI=1S/C41H44N8O9/c1-23(2)27-20-28(34(51)21-33(27)50)38-44-45-41(57)49(38)25-7-8-31-24(19-25)13-14-47(31)16-18-58-17-15-46(3)37(54)12-11-35(52)42-30-6-4-5-26-29(30)22-48(40(26)56)32-9-10-36(53)43-39(32)55/h4-8,13-14,19-21,23,32,50-51H,9-12,15-18,22H2,1-3H3,(H,42,52)(H,45,57)(H,43,53,55)
InChIKeyYFOXIDJDXPBROH-UHFFFAOYSA-N
MW792.85 g/mol
LogP3.37
Rot. Bonds14

About N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide

N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide (PubChem CID 136501566) has the molecular formula C41H44N8O9 and a molecular weight of 792.85 g/mol. Its IUPAC name is N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
PubChem CID136501566
Molecular FormulaC41H44N8O9
Molecular Weight792.85 g/mol
Exact Mass792.32
IUPAC NameN'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCN(C)C(=O)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)c(O)cc1O
InChIInChI=1S/C41H44N8O9/c1-23(2)27-20-28(34(51)21-33(27)50)38-44-45-41(57)49(38)25-7-8-31-24(19-25)13-14-47(31)16-18-58-17-15-46(3)37(54)12-11-35(52)42-30-6-4-5-26-29(30)22-48(40(26)56)32-9-10-36(53)43-39(32)55/h4-8,13-14,19-21,23,32,50-51H,9-12,15-18,22H2,1-3H3,(H,42,52)(H,45,57)(H,43,53,55)
InChIKeyYFOXIDJDXPBROH-UHFFFAOYSA-N
XLogP3.37
TPSA221.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 53.37
H-Bond Donors ≤ 55
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'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide 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 N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide?
The IUPAC name of N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide (CID 136501566) is N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide.
What is the SMILES notation for N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide?
The canonical SMILES for N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCN(C)C(=O)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)c(O)cc1O.
What is the InChIKey of N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide?
The InChIKey is YFOXIDJDXPBROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N8O9/c1-23(2)27-20-28(34(51)21-33(27)50)38-44-45-41(57)49(38)25-7-8-31-24(19-25)13-14-47(31)16-18-58-17-15-46(3)37(54)12-11-35(52)42-30-6-4-5-26-29(30)22-48(40(26)56)32-9-10-36(53)43-39(32)55/h4-8,13-14,19-21,23,32,50-51H,9-12,15-18,22H2,1-3H3,(H,42,52)(H,45,57)(H,43,53,55).
What are the key properties of N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide?
N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide has a molecular weight of 792.85 g/mol, XLogP of 3.37, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide is sourced from PubChem (CID 136501566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).