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

C31H36N6O5 — CID 170171319

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

2-[(2-formyl-3-hydroxyphenoxy)methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 170171319) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-[(2-formyl-3-hydroxyphenoxy)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-hydroxyphenoxy)methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 170171319
• Molecular Formula: C31H36N6O5
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.27
• IUPAC Name: 2-[(2-formyl-3-hydroxyphenoxy)methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
• SMILES: CN1CCN(Cc2ccc3nc(NC(=O)c4ccnc(COc5cccc(O)c5C=O)c4)n(CC(C)(C)O)c3c2)CC1
• InChI: InChI=1S/C31H36N6O5/c1-31(2,41)20-37-26-15-21(17-36-13-11-35(3)12-14-36)7-8-25(26)33-30(37)34-29(40)22-9-10-32-23(16-22)19-42-28-6-4-5-27(39)24(28)18-38/h4-10,15-16,18,39,41H,11-14,17,19-20H2,1-3H3,(H,33,34,40)
• InChIKey: CJYNFUPCBWGKQV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 133.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formyl-3-hydroxyphenoxy)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-hydroxyphenoxy)methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide (CID 170171319) is 2-[(2-formyl-3-hydroxyphenoxy)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-hydroxyphenoxy)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-hydroxyphenoxy)methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide is CN1CCN(Cc2ccc3nc(NC(=O)c4ccnc(COc5cccc(O)c5C=O)c4)n(CC(C)(C)O)c3c2)CC1.

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

The InChIKey is CJYNFUPCBWGKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-31(2,41)20-37-26-15-21(17-36-13-11-35(3)12-14-36)7-8-25(26)33-30(37)34-29(40)22-9-10-32-23(16-22)19-42-28-6-4-5-27(39)24(28)18-38/h4-10,15-16,18,39,41H,11-14,17,19-20H2,1-3H3,(H,33,34,40).

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

2-[(2-formyl-3-hydroxyphenoxy)methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-formyl-3-hydroxyphenoxy)methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170171319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).