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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide

C41H46N8O9 — CID 146651670

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-hydroxy-1,3-dihydroisoindol-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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide (PubChem CID 146651670) has the molecular formula C41H46N8O9 and a molecular weight of 794.87 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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: 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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide
• PubChem CID: 146651670
• Molecular Formula: C41H46N8O9
• Molecular Weight: 794.87 g/mol
• Exact Mass: 794.34
• IUPAC Name: 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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCN(C)C(=O)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4O)c2)c(O)cc1O
• InChI: InChI=1S/C41H46N8O9/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/h4-8,13-14,19-21,23,32,40,50-51,56H,9-12,15-18,22H2,1-3H3,(H,42,52)(H,45,57)(H,43,53,55)
• InChIKey: QTUMLHTVPZSCLF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 224.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.87
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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-hydroxy-1,3-dihydroisoindol-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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide (CID 146651670) 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-hydroxy-1,3-dihydroisoindol-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-hydroxy-1,3-dihydroisoindol-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-hydroxy-1,3-dihydroisoindol-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)C4O)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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide?

The InChIKey is QTUMLHTVPZSCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O9/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/h4-8,13-14,19-21,23,32,40,50-51,56H,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-hydroxy-1,3-dihydroisoindol-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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide has a molecular weight of 794.87 g/mol, XLogP of 3.22, 14 rotatable bonds, 6 hydrogen bond donors, and 13 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-hydroxy-1,3-dihydroisoindol-4-yl]-N'-methylbutanediamide is sourced from PubChem (CID 146651670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).