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

C45H58N10O5 — CID 176834523

About 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-indazol-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-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176834523) has the molecular formula C45H58N10O5 and a molecular weight of 819.02 g/mol. Its IUPAC name is 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-indazol-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-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176834523
• Molecular Formula: C45H58N10O5
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.46
• IUPAC Name: 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(CC5CCC(OC6CCN(c7ccc8c(c7)n(C(C)C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)ncn3)c2c1
• InChI: InChI=1S/C45H58N10O5/c1-28(2)54-40-23-31(7-12-38(40)55(45(54)58)39-13-14-42(56)48-44(39)57)52-17-15-33(16-18-52)60-32-8-5-30(6-9-32)26-51-19-21-53(22-20-51)41-25-37(46-27-47-41)43-35-24-34(59-29(3)4)10-11-36(35)49-50-43/h7,10-12,23-25,27-30,32-33,39H,5-6,8-9,13-22,26H2,1-4H3,(H,49,50)(H,48,56,57)
• InChIKey: DNSPMNBKLYABNS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 155.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-indazol-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-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 176834523) is 3-[2-oxo-3-propan-2-yl-5-[4-[4-[[4-[6-(5-propan-2-yloxy-1H-indazol-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-indazol-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-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione is CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(CC5CCC(OC6CCN(c7ccc8c(c7)n(C(C)C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)CC4)ncn3)c2c1.

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

The InChIKey is DNSPMNBKLYABNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N10O5/c1-28(2)54-40-23-31(7-12-38(40)55(45(54)58)39-13-14-42(56)48-44(39)57)52-17-15-33(16-18-52)60-32-8-5-30(6-9-32)26-51-19-21-53(22-20-51)41-25-37(46-27-47-41)43-35-24-34(59-29(3)4)10-11-36(35)49-50-43/h7,10-12,23-25,27-30,32-33,39H,5-6,8-9,13-22,26H2,1-4H3,(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-indazol-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-indazol-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 819.02 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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-indazol-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 176834523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).