N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide

C54H65N9O8S — CID 171638140

About N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide

N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide (PubChem CID 171638140) has the molecular formula C54H65N9O8S and a molecular weight of 1000.24 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide
• PubChem CID: 171638140
• Molecular Formula: C54H65N9O8S
• Molecular Weight: 1000.24 g/mol
• Exact Mass: 999.47
• IUPAC Name: N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide
• SMILES: CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(C(=O)Nc5cc6c(cc5N5CCCCC5)n(C)c(=O)n6C)c(OC)c4)nn3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C54H65N9O8S/c1-5-63-46-16-11-38(30-44(46)42-14-12-39(31-47(42)63)52-10-9-29-72-52)35-55-17-21-67-23-25-69-27-28-70-26-24-68-22-20-62-36-40(57-58-62)37-71-41-13-15-43(51(32-41)66-4)53(64)56-45-33-49-50(60(3)54(65)59(49)2)34-48(45)61-18-7-6-8-19-61/h9-16,29-34,36,55H,5-8,17-28,35,37H2,1-4H3,(H,56,64)
• InChIKey: MIIKBIGMJHFVOL-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 162.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.24
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide?

The IUPAC name of N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide (CID 171638140) is N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide.

What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide?

The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide is CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(C(=O)Nc5cc6c(cc5N5CCCCC5)n(C)c(=O)n6C)c(OC)c4)nn3)cc2c2ccc(-c3cccs3)cc21.

What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide?

The InChIKey is MIIKBIGMJHFVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65N9O8S/c1-5-63-46-16-11-38(30-44(46)42-14-12-39(31-47(42)63)52-10-9-29-72-52)35-55-17-21-67-23-25-69-27-28-70-26-24-68-22-20-62-36-40(57-58-62)37-71-41-13-15-43(51(32-41)66-4)53(64)56-45-33-49-50(60(3)54(65)59(49)2)34-48(45)61-18-7-6-8-19-61/h9-16,29-34,36,55H,5-8,17-28,35,37H2,1-4H3,(H,56,64).

What are the key properties of N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide?

N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide has a molecular weight of 1000.24 g/mol, XLogP of 8.01, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-methoxybenzamide is sourced from PubChem (CID 171638140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).