1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C26H27N3O4 — CID 135669243

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135669243) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 135669243
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)cc1
• InChI: InChI=1S/C26H27N3O4/c1-5-18-6-9-20(10-7-18)28-16-22-17(2)21(15-27)25(30)29(26(22)31)13-12-19-8-11-23(32-3)24(14-19)33-4/h6-11,14,16,31H,5,12-13H2,1-4H3/b28-16+
• InChIKey: AEAMGHBUSVDRFC-LQKURTRISA-N
• XLogP: 4.31
• TPSA: 96.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135669243) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)cc1.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is AEAMGHBUSVDRFC-LQKURTRISA-N. The full InChI is InChI=1S/C26H27N3O4/c1-5-18-6-9-20(10-7-18)28-16-22-17(2)21(15-27)25(30)29(26(22)31)13-12-19-8-11-23(32-3)24(14-19)33-4/h6-11,14,16,31H,5,12-13H2,1-4H3/b28-16+.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135669243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).