2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide

C39H44N6O6 — CID 170171315

About 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide

2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 170171315) has the molecular formula C39H44N6O6 and a molecular weight of 692.82 g/mol. Its IUPAC name is 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 170171315
• Molecular Formula: C39H44N6O6
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.33
• IUPAC Name: 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
• SMILES: COc1ccc(COc2cccc(OCc3cc(C(=O)Nc4nc5ccc(CN6CCN(C)CC6)cc5n4CC(C)(C)O)ccn3)c2C=O)cc1
• InChI: InChI=1S/C39H44N6O6/c1-39(2,48)26-45-34-20-28(22-44-18-16-43(3)17-19-44)10-13-33(34)41-38(45)42-37(47)29-14-15-40-30(21-29)25-51-36-7-5-6-35(32(36)23-46)50-24-27-8-11-31(49-4)12-9-27/h5-15,20-21,23,48H,16-19,22,24-26H2,1-4H3,(H,41,42,47)
• InChIKey: SRJXOTPLWQLYGA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 131.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide (CID 170171315) is 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide is COc1ccc(COc2cccc(OCc3cc(C(=O)Nc4nc5ccc(CN6CCN(C)CC6)cc5n4CC(C)(C)O)ccn3)c2C=O)cc1.

What is the InChIKey of 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?

The InChIKey is SRJXOTPLWQLYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O6/c1-39(2,48)26-45-34-20-28(22-44-18-16-43(3)17-19-44)10-13-33(34)41-38(45)42-37(47)29-14-15-40-30(21-29)25-51-36-7-5-6-35(32(36)23-46)50-24-27-8-11-31(49-4)12-9-27/h5-15,20-21,23,48H,16-19,22,24-26H2,1-4H3,(H,41,42,47).

What are the key properties of 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?

2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 692.82 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170171315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).