5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C21H23N3O5 — CID 135668881

IUPAC5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(/N=C/c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)c1
InChIInChI=1S/C21H23N3O5/c1-13-16(10-22)20(25)24(12-15-5-4-8-29-15)21(26)17(13)11-23-18-9-14(27-2)6-7-19(18)28-3/h6-7,9,11,15,26H,4-5,8,12H2,1-3H3/b23-11+
InChIKeyCPNWPDZUPUFJGR-FOKLQQMPSA-N
MW397.43 g/mol
LogP2.68
Rot. Bonds6

About 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 135668881) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
PubChem CID135668881
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(/N=C/c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)c1
InChIInChI=1S/C21H23N3O5/c1-13-16(10-22)20(25)24(12-15-5-4-8-29-15)21(26)17(13)11-23-18-9-14(27-2)6-7-19(18)28-3/h6-7,9,11,15,26H,4-5,8,12H2,1-3H3/b23-11+
InChIKeyCPNWPDZUPUFJGR-FOKLQQMPSA-N
XLogP2.68
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135669049
6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 136752482
ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
CID 135649358
6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135669196
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135669043
5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 27350358
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653160
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668731
methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate
CID 135649342
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653007
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669051

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 135668881) is 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is COc1ccc(OC)c(/N=C/c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)c1.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is CPNWPDZUPUFJGR-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-16(10-22)20(25)24(12-15-5-4-8-29-15)21(26)17(13)11-23-18-9-14(27-2)6-7-19(18)28-3/h6-7,9,11,15,26H,4-5,8,12H2,1-3H3/b23-11+.
What are the key properties of 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 397.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135668881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).