3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide

C31H47N5O4 — CID 135140560

About 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide

3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide (PubChem CID 135140560) has the molecular formula C31H47N5O4 and a molecular weight of 553.75 g/mol. Its IUPAC name is 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide.

Molecular Properties

• Compound Name: 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
• PubChem CID: 135140560
• Molecular Formula: C31H47N5O4
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.36
• IUPAC Name: 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
• SMILES: CCCCC(CC)CN(CC(CC)CCCC)C(=O)c1cccc(/N=N/C2C(C)=C(C#N)C(=O)N(CO)C2O)c1
• InChI: InChI=1S/C31H47N5O4/c1-6-10-13-23(8-3)19-35(20-24(9-4)14-11-7-2)29(38)25-15-12-16-26(17-25)33-34-28-22(5)27(18-32)30(39)36(21-37)31(28)40/h12,15-17,23-24,28,31,37,40H,6-11,13-14,19-21H2,1-5H3/b34-33+
• InChIKey: GVGUVFORWHBRIZ-JEIPZWNWSA-N
• XLogP: 5.96
• TPSA: 129.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

The IUPAC name of 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide (CID 135140560) is 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide.

What is the SMILES notation for 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

The canonical SMILES for 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)c1cccc(/N=N/C2C(C)=C(C#N)C(=O)N(CO)C2O)c1.

What is the InChIKey of 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

The InChIKey is GVGUVFORWHBRIZ-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H47N5O4/c1-6-10-13-23(8-3)19-35(20-24(9-4)14-11-7-2)29(38)25-15-12-16-26(17-25)33-34-28-22(5)27(18-32)30(39)36(21-37)31(28)40/h12,15-17,23-24,28,31,37,40H,6-11,13-14,19-21H2,1-5H3/b34-33+.

What are the key properties of 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide has a molecular weight of 553.75 g/mol, XLogP of 5.96, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide is sourced from PubChem (CID 135140560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).