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

C32H37N5O6 — CID 170267317

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

2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 170267317) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 170267317
• Molecular Formula: C32H37N5O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide
• SMILES: CC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccc(N3CCC(C(C)(C)O)CC3)cc21
• InChI: InChI=1S/C32H37N5O6/c1-31(2,41)19-37-25-17-22(36-14-11-21(12-15-36)32(3,4)42)8-9-24(25)34-30(37)35-29(40)20-10-13-33-28(16-20)43-27-7-5-6-26(39)23(27)18-38/h5-10,13,16-18,21,39,41-42H,11-12,14-15,19H2,1-4H3,(H,34,35,40)
• InChIKey: VHRIOHGHIFLDAQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 150.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
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)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide (CID 170267317) is 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide is CC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccc(N3CCC(C(C)(C)O)CC3)cc21.

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

The InChIKey is VHRIOHGHIFLDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-31(2,41)19-37-25-17-22(36-14-11-21(12-15-36)32(3,4)42)8-9-24(25)34-30(37)35-29(40)20-10-13-33-28(16-20)43-27-7-5-6-26(39)23(27)18-38/h5-10,13,16-18,21,39,41-42H,11-12,14-15,19H2,1-4H3,(H,34,35,40).

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

2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170267317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).