6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C21H18N4O3 — CID 135669051

About 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 135669051) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 135669051
• Molecular Formula: C21H18N4O3
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.14
• IUPAC Name: 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• SMILES: COc1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(Cc2cccnc2)c1O
• InChI: InChI=1S/C21H18N4O3/c1-14-16(10-22)20(26)25(13-15-6-5-9-23-11-15)21(27)17(14)12-24-18-7-3-4-8-19(18)28-2/h3-9,11-12,27H,13H2,1-2H3/b24-12+
• InChIKey: KPXWUYAEFITAHI-WYMPLXKRSA-N
• XLogP: 2.94
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	2.94
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 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 135669051) is 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is COc1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(Cc2cccnc2)c1O.

What is the InChIKey of 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is KPXWUYAEFITAHI-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-16(10-22)20(26)25(13-15-6-5-9-23-11-15)21(27)17(14)12-24-18-7-3-4-8-19(18)28-2/h3-9,11-12,27H,13H2,1-2H3/b24-12+.

What are the key properties of 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 374.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135669051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).