2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide

C37H39N9O6 — CID 166036483

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide (PubChem CID 166036483) has the molecular formula C37H39N9O6 and a molecular weight of 705.78 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide
• PubChem CID: 166036483
• Molecular Formula: C37H39N9O6
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.30
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide
• SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCN1CCN(C2CCC(n3nc(-c4ccccc4)c4cncnc43)CC2)CC1
• InChI: InChI=1S/C37H39N9O6/c47-30-14-13-28(35(49)41-30)45-36(50)26-7-4-8-29(32(26)37(45)51)52-20-31(48)40-22-43-15-17-44(18-16-43)24-9-11-25(12-10-24)46-34-27(19-38-21-39-34)33(42-46)23-5-2-1-3-6-23/h1-8,19,21,24-25,28H,9-18,20,22H2,(H,40,48)(H,41,47,49)
• InChIKey: LLJUWQHCUNQBQE-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide (CID 166036483) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide.

What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide?

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCN1CCN(C2CCC(n3nc(-c4ccccc4)c4cncnc43)CC2)CC1.

What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide?

The InChIKey is LLJUWQHCUNQBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N9O6/c47-30-14-13-28(35(49)41-30)45-36(50)26-7-4-8-29(32(26)37(45)51)52-20-31(48)40-22-43-15-17-44(18-16-43)24-9-11-25(12-10-24)46-34-27(19-38-21-39-34)33(42-46)23-5-2-1-3-6-23/h1-8,19,21,24-25,28H,9-18,20,22H2,(H,40,48)(H,41,47,49).

What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide?

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[4-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide has a molecular weight of 705.78 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 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-(3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl]methyl]acetamide is sourced from PubChem (CID 166036483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).