3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide

C51H49N11O6 — CID 178164855

About 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide

3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide (PubChem CID 178164855) has the molecular formula C51H49N11O6 and a molecular weight of 912.02 g/mol. Its IUPAC name is 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide
• PubChem CID: 178164855
• Molecular Formula: C51H49N11O6
• Molecular Weight: 912.02 g/mol
• Exact Mass: 911.39
• IUPAC Name: 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide
• SMILES: CCc1c(-c2ccc(-n3cnn(C)c3=O)cc2C#Cc2ccc(N(C)CCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)cc2)ccnc1N1CCN(c2cccc(C(=O)NC)c2)C1=O
• InChI: InChI=1S/C51H49N11O6/c1-6-39-41(23-25-53-46(39)60-28-27-59(51(60)68)37-11-7-10-35(30-37)47(64)52-2)40-20-19-38(61-31-54-58(5)50(61)67)29-34(40)16-13-32-14-17-36(18-15-32)56(3)26-24-33-9-8-12-42-45(33)57(4)49(66)62(42)43-21-22-44(63)55-48(43)65/h7-12,14-15,17-20,23,25,29-31,43H,6,21-22,24,26-28H2,1-5H3,(H,52,64)(H,55,63,65)
• InChIKey: SJRNHTWKIMASIE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 181.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.02
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide?

The IUPAC name of 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide (CID 178164855) is 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide.

What is the SMILES notation for 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide?

The canonical SMILES for 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide is CCc1c(-c2ccc(-n3cnn(C)c3=O)cc2C#Cc2ccc(N(C)CCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)cc2)ccnc1N1CCN(c2cccc(C(=O)NC)c2)C1=O.

What is the InChIKey of 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide?

The InChIKey is SJRNHTWKIMASIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N11O6/c1-6-39-41(23-25-53-46(39)60-28-27-59(51(60)68)37-11-7-10-35(30-37)47(64)52-2)40-20-19-38(61-31-54-58(5)50(61)67)29-34(40)16-13-32-14-17-36(18-15-32)56(3)26-24-33-9-8-12-42-45(33)57(4)49(66)62(42)43-21-22-44(63)55-48(43)65/h7-12,14-15,17-20,23,25,29-31,43H,6,21-22,24,26-28H2,1-5H3,(H,52,64)(H,55,63,65).

What are the key properties of 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide?

3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide has a molecular weight of 912.02 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl-methylamino]phenyl]ethynyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-3-ethyl-2-pyridinyl]-2-oxoimidazolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 178164855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).