2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide

C42H41N9O7 — CID 170751085

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide (PubChem CID 170751085) has the molecular formula C42H41N9O7 and a molecular weight of 783.85 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide
• PubChem CID: 170751085
• Molecular Formula: C42H41N9O7
• Molecular Weight: 783.85 g/mol
• Exact Mass: 783.31
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide
• SMILES: Cc1cccc(-c2cnc(Nc3ccc(N4CCN(C(=O)CCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c3nccn23)c1
• InChI: InChI=1S/C42H41N9O7/c1-26-5-2-6-27(23-26)32-24-45-38(39-44-17-18-50(32)39)46-28-10-12-29(13-11-28)48-19-21-49(22-20-48)36(54)9-4-16-43-35(53)25-58-33-8-3-7-30-37(33)42(57)51(41(30)56)31-14-15-34(52)47-40(31)55/h2-3,5-8,10-13,17-18,23-24,31H,4,9,14-16,19-22,25H2,1H3,(H,43,53)(H,45,46)(H,47,52,55)
• InChIKey: SMLYWROTVWRCCU-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 187.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.85
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide (CID 170751085) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide.

What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide?

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide is Cc1cccc(-c2cnc(Nc3ccc(N4CCN(C(=O)CCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c3nccn23)c1.

What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide?

The InChIKey is SMLYWROTVWRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N9O7/c1-26-5-2-6-27(23-26)32-24-45-38(39-44-17-18-50(32)39)46-28-10-12-29(13-11-28)48-19-21-49(22-20-48)36(54)9-4-16-43-35(53)25-58-33-8-3-7-30-37(33)42(57)51(41(30)56)31-14-15-34(52)47-40(31)55/h2-3,5-8,10-13,17-18,23-24,31H,4,9,14-16,19-22,25H2,1H3,(H,43,53)(H,45,46)(H,47,52,55).

What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide?

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide has a molecular weight of 783.85 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide is sourced from PubChem (CID 170751085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).