N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide

C44H49N9O7 — CID 169188583

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide (PubChem CID 169188583) has the molecular formula C44H49N9O7 and a molecular weight of 815.93 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide
• PubChem CID: 169188583
• Molecular Formula: C44H49N9O7
• Molecular Weight: 815.93 g/mol
• Exact Mass: 815.38
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide
• SMILES: Cn1c(CNc2cccc(Cc3ccc(OCCCCCOCCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)c2)nnc1-c1ccncn1
• InChI: InChI=1S/C44H49N9O7/c1-52-39(50-51-42(52)37-18-19-45-29-47-37)26-46-32-9-5-8-31(25-32)24-30-12-14-33(15-13-30)60-23-4-2-3-20-58-21-7-22-59-28-41(55)48-36-11-6-10-34-35(36)27-53(44(34)57)38-16-17-40(54)49-43(38)56/h5-6,8-15,18-19,25,29,38,46H,2-4,7,16-17,20-24,26-28H2,1H3,(H,48,55)(H,49,54,56)
• InChIKey: IXWUIDYXQRRPED-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 191.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.93
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide (CID 169188583) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide is Cn1c(CNc2cccc(Cc3ccc(OCCCCCOCCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)c2)nnc1-c1ccncn1.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide?

The InChIKey is IXWUIDYXQRRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O7/c1-52-39(50-51-42(52)37-18-19-45-29-47-37)26-46-32-9-5-8-31(25-32)24-30-12-14-33(15-13-30)60-23-4-2-3-20-58-21-7-22-59-28-41(55)48-36-11-6-10-34-35(36)27-53(44(34)57)38-16-17-40(54)49-43(38)56/h5-6,8-15,18-19,25,29,38,46H,2-4,7,16-17,20-24,26-28H2,1H3,(H,48,55)(H,49,54,56).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide has a molecular weight of 815.93 g/mol, XLogP of 4.85, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[3-[5-[4-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]phenoxy]pentoxy]propoxy]acetamide is sourced from PubChem (CID 169188583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).