chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide

C50H51Cl2N13O11 — CID 171554528

About chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide

chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide (PubChem CID 171554528) has the molecular formula C50H51Cl2N13O11 and a molecular weight of 1080.94 g/mol. Its IUPAC name is chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide
• PubChem CID: 171554528
• Molecular Formula: C50H51Cl2N13O11
• Molecular Weight: 1080.94 g/mol
• Exact Mass: 1079.32
• IUPAC Name: chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide
• SMILES: COc1ncc(-c2nc3c(n2CCCn2cc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn2)CN(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1.Clc1ccccc1
• InChI: InChI=1S/C44H46ClN13O11.C6H5Cl/c1-54-20-24(45)18-29(41(54)64)57-22-30-35(43(57)66)50-36(26-19-48-44(68-3)51-39(26)67-2)56(30)17-9-16-55-21-27(52-53-55)37(61)47-15-7-5-4-6-14-46-33(60)23-69-31-11-8-10-25-34(31)42(65)58(40(25)63)28-12-13-32(59)49-38(28)62;7-6-4-2-1-3-5-6/h8,10-11,18-21,28H,4-7,9,12-17,22-23H2,1-3H3,(H,46,60)(H,47,61)(H,49,59,62);1-5H
• InChIKey: XXWVFIQOCSWCKR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 286.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.94
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide?

The IUPAC name of chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide (CID 171554528) is chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide.

What is the SMILES notation for chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide?

The canonical SMILES for chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide is COc1ncc(-c2nc3c(n2CCCn2cc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn2)CN(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1.Clc1ccccc1.

What is the InChIKey of chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide?

The InChIKey is XXWVFIQOCSWCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClN13O11.C6H5Cl/c1-54-20-24(45)18-29(41(54)64)57-22-30-35(43(57)66)50-36(26-19-48-44(68-3)51-39(26)67-2)56(30)17-9-16-55-21-27(52-53-55)37(61)47-15-7-5-4-6-14-46-33(60)23-69-31-11-8-10-25-34(31)42(65)58(40(25)63)28-12-13-32(59)49-38(28)62;7-6-4-2-1-3-5-6/h8,10-11,18-21,28H,4-7,9,12-17,22-23H2,1-3H3,(H,46,60)(H,47,61)(H,49,59,62);1-5H.

What are the key properties of chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide?

chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide has a molecular weight of 1080.94 g/mol, XLogP of 3.78, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;1-[3-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]propyl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]triazole-4-carboxamide is sourced from PubChem (CID 171554528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).