(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate

C56H60N14O8 — CID 175985667

About (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate (PubChem CID 175985667) has the molecular formula C56H60N14O8 and a molecular weight of 1057.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate
• PubChem CID: 175985667
• Molecular Formula: C56H60N14O8
• Molecular Weight: 1057.19 g/mol
• Exact Mass: 1056.47
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate
• SMILES: C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CCCCCCCCCCn1cc(-c2cccc(Oc3ccc(C(=O)ON4C(=O)CCC4=O)cn3)c2)nn1
• InChI: InChI=1S/C56H60N14O8/c1-37-34-66(55-61-31-41(32-62-55)44-20-19-43-52(75)56(2,3)69(53(43)63-44)35-40-15-13-24-58-45(40)29-57)26-27-68(37)51(74)33-59-47(71)17-10-8-6-4-5-7-9-11-25-67-36-46(64-65-67)38-14-12-16-42(28-38)77-48-21-18-39(30-60-48)54(76)78-70-49(72)22-23-50(70)73/h12-16,18-21,24,28,30-32,36-37H,4-11,17,22-23,25-27,33-35H2,1-3H3,(H,59,71)/t37-/m1/s1
• InChIKey: XETUCAXPFLBOOH-DIPNUNPCSA-N
• XLogP: 6.82
• TPSA: 264.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.19
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
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 (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate (CID 175985667) is (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate is C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CCCCCCCCCCn1cc(-c2cccc(Oc3ccc(C(=O)ON4C(=O)CCC4=O)cn3)c2)nn1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate?

The InChIKey is XETUCAXPFLBOOH-DIPNUNPCSA-N. The full InChI is InChI=1S/C56H60N14O8/c1-37-34-66(55-61-31-41(32-62-55)44-20-19-43-52(75)56(2,3)69(53(43)63-44)35-40-15-13-24-58-45(40)29-57)26-27-68(37)51(74)33-59-47(71)17-10-8-6-4-5-7-9-11-25-67-36-46(64-65-67)38-14-12-16-42(28-38)77-48-21-18-39(30-60-48)54(76)78-70-49(72)22-23-50(70)73/h12-16,18-21,24,28,30-32,36-37H,4-11,17,22-23,25-27,33-35H2,1-3H3,(H,59,71)/t37-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate has a molecular weight of 1057.19 g/mol, XLogP of 6.82, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[3-[1-[11-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-11-oxoundecyl]triazol-4-yl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 175985667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).