3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione

C44H57N11O5 — CID 176963232

About 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione

3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176963232) has the molecular formula C44H57N11O5 and a molecular weight of 820.01 g/mol. Its IUPAC name is 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176963232
• Molecular Formula: C44H57N11O5
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.45
• IUPAC Name: 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(C)Oc1cc2c(-c3cc(N4CCN(CC5CCC(OC6CCN(c7ccc8c(c7)n(C(C)C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)ncn3)n[nH]c2cn1
• InChI: InChI=1S/C44H57N11O5/c1-27(2)54-38-21-30(7-10-36(38)55(44(54)58)37-11-12-40(56)48-43(37)57)52-15-13-32(14-16-52)60-31-8-5-29(6-9-31)25-51-17-19-53(20-18-51)39-23-34(46-26-47-39)42-33-22-41(59-28(3)4)45-24-35(33)49-50-42/h7,10,21-24,26-29,31-32,37H,5-6,8-9,11-20,25H2,1-4H3,(H,49,50)(H,48,56,57)
• InChIKey: BNEMNQASWFAHJT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 168.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 176963232) is 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione is CC(C)Oc1cc2c(-c3cc(N4CCN(CC5CCC(OC6CCN(c7ccc8c(c7)n(C(C)C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)ncn3)n[nH]c2cn1.

What is the InChIKey of 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BNEMNQASWFAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N11O5/c1-27(2)54-38-21-30(7-10-36(38)55(44(54)58)37-11-12-40(56)48-43(37)57)52-15-13-32(14-16-52)60-31-8-5-29(6-9-31)25-51-17-19-53(20-18-51)39-23-34(46-26-47-39)42-33-22-41(59-28(3)4)45-24-35(33)49-50-42/h7,10,21-24,26-29,31-32,37H,5-6,8-9,11-20,25H2,1-4H3,(H,49,50)(H,48,56,57).

What are the key properties of 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione?

3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 820.01 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176963232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).