2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide

C41H41BrN10O10S — CID 175622741

About 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide

2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide (PubChem CID 175622741) has the molecular formula C41H41BrN10O10S and a molecular weight of 945.81 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide
• PubChem CID: 175622741
• Molecular Formula: C41H41BrN10O10S
• Molecular Weight: 945.81 g/mol
• Exact Mass: 944.19
• IUPAC Name: 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide
• SMILES: COc1cc(/C=N/n2c(SC)nnc2-c2ccc(OCCOCCc3cn(CCOCC(=O)Nc4cccc5c4CC(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c(Br)cc1O
• InChI: InChI=1S/C41H41BrN10O10S/c1-59-34-18-25(30(42)20-33(34)53)21-43-52-38(47-48-41(52)63-2)24-6-8-27(9-7-24)62-17-16-60-14-12-26-22-50(49-46-26)13-15-61-23-36(55)44-31-5-3-4-28-29(31)19-37(56)51(40(28)58)32-10-11-35(54)45-39(32)57/h3-9,18,20-22,32,53H,10-17,19,23H2,1-2H3,(H,44,55)(H,45,54,57)/b43-21+
• InChIKey: KCCVNUJLHOCVAL-DLUHTUDBSA-N
• XLogP: 3.24
• TPSA: 243.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.81
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide?

The IUPAC name of 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide (CID 175622741) is 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide.

What is the SMILES notation for 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide?

The canonical SMILES for 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide is COc1cc(/C=N/n2c(SC)nnc2-c2ccc(OCCOCCc3cn(CCOCC(=O)Nc4cccc5c4CC(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c(Br)cc1O.

What is the InChIKey of 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide?

The InChIKey is KCCVNUJLHOCVAL-DLUHTUDBSA-N. The full InChI is InChI=1S/C41H41BrN10O10S/c1-59-34-18-25(30(42)20-33(34)53)21-43-52-38(47-48-41(52)63-2)24-6-8-27(9-7-24)62-17-16-60-14-12-26-22-50(49-46-26)13-15-61-23-36(55)44-31-5-3-4-28-29(31)19-37(56)51(40(28)58)32-10-11-35(54)45-39(32)57/h3-9,18,20-22,32,53H,10-17,19,23H2,1-2H3,(H,44,55)(H,45,54,57)/b43-21+.

What are the key properties of 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide?

2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide has a molecular weight of 945.81 g/mol, XLogP of 3.24, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[2-[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenoxy]ethoxy]ethyl]triazol-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 175622741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).