bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid

C53H47N5O6 — CID 157498124

About bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid

bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid (PubChem CID 157498124) has the molecular formula C53H47N5O6 and a molecular weight of 849.99 g/mol. Its IUPAC name is bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid
• PubChem CID: 157498124
• Molecular Formula: C53H47N5O6
• Molecular Weight: 849.99 g/mol
• Exact Mass: 849.35
• IUPAC Name: bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid
• SMILES: Cc1cccc(-c2ccc(C(=O)N(O)Cc3ccccc3)nc2)c1.Cc1cccc(-c2ccc(C(=O)N(O)Cc3ccccc3)nc2)c1.Cc1cccc(-c2ccc(C(=O)O)nc2)c1
• InChI: InChI=1S/2C20H18N2O2.C13H11NO2/c2*1-15-6-5-9-17(12-15)18-10-11-19(21-13-18)20(23)22(24)14-16-7-3-2-4-8-16;1-9-3-2-4-10(7-9)11-5-6-12(13(15)16)14-8-11/h2*2-13,24H,14H2,1H3;2-8H,1H3,(H,15,16)
• InChIKey: BYBQHYFCBPADAF-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 157.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.99
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid?

The IUPAC name of bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid (CID 157498124) is bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid.

What is the SMILES notation for bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid?

The canonical SMILES for bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid is Cc1cccc(-c2ccc(C(=O)N(O)Cc3ccccc3)nc2)c1.Cc1cccc(-c2ccc(C(=O)N(O)Cc3ccccc3)nc2)c1.Cc1cccc(-c2ccc(C(=O)O)nc2)c1.

What is the InChIKey of bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid?

The InChIKey is BYBQHYFCBPADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N2O2.C13H11NO2/c2*1-15-6-5-9-17(12-15)18-10-11-19(21-13-18)20(23)22(24)14-16-7-3-2-4-8-16;1-9-3-2-4-10(7-9)11-5-6-12(13(15)16)14-8-11/h2*2-13,24H,14H2,1H3;2-8H,1H3,(H,15,16).

What are the key properties of bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid?

bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid has a molecular weight of 849.99 g/mol, XLogP of 10.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 157498124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).