4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H57N7O7 — CID 167565596

About 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167565596) has the molecular formula C49H57N7O7 and a molecular weight of 856.04 g/mol. Its IUPAC name is 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167565596
• Molecular Formula: C49H57N7O7
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.43
• IUPAC Name: 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(CC(=O)CCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)n2CC(C)N1CCOCC1
• InChI: InChI=1S/C49H57N7O7/c1-31(54-24-26-62-27-25-54)30-55-41-19-18-36(45-32(2)53-63-33(45)3)29-40(41)51-43(55)21-17-34-13-15-35(16-14-34)28-37(57)10-7-5-4-6-8-23-50-39-12-9-11-38-46(39)49(61)56(48(38)60)42-20-22-44(58)52-47(42)59/h9,11-16,18-19,29,31,42,50H,4-8,10,17,20-28,30H2,1-3H3,(H,52,58,59)
• InChIKey: FFWNJQDLTRICJA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 168.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167565596) is 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(CC(=O)CCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)n2CC(C)N1CCOCC1.

What is the InChIKey of 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is FFWNJQDLTRICJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N7O7/c1-31(54-24-26-62-27-25-54)30-55-41-19-18-36(45-32(2)53-63-33(45)3)29-40(41)51-43(55)21-17-34-13-15-35(16-14-34)28-37(57)10-7-5-4-6-8-23-50-39-12-9-11-38-46(39)49(61)56(48(38)60)42-20-22-44(58)52-47(42)59/h9,11-16,18-19,29,31,42,50H,4-8,10,17,20-28,30H2,1-3H3,(H,52,58,59).

What are the key properties of 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 856.04 g/mol, XLogP of 6.78, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167565596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).