6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile

C20H21N3O4 — CID 136752482

IUPAC6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
SMILESCc1cc(O)ccc1/N=C/c1c(C)c(C#N)c(=O)n(C[C@@H]2CCCO2)c1O
InChIInChI=1S/C20H21N3O4/c1-12-8-14(24)5-6-18(12)22-10-17-13(2)16(9-21)19(25)23(20(17)26)11-15-4-3-7-27-15/h5-6,8,10,15,24,26H,3-4,7,11H2,1-2H3/b22-10+/t15-/m0/s1
InChIKeyXOMIKYBUKLXURD-GTQIFZCBSA-N
MW367.41 g/mol
LogP2.68
Rot. Bonds4

About 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile

6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 136752482) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID136752482
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
SMILESCc1cc(O)ccc1/N=C/c1c(C)c(C#N)c(=O)n(C[C@@H]2CCCO2)c1O
InChIInChI=1S/C20H21N3O4/c1-12-8-14(24)5-6-18(12)22-10-17-13(2)16(9-21)19(25)23(20(17)26)11-15-4-3-7-27-15/h5-6,8,10,15,24,26H,3-4,7,11H2,1-2H3/b22-10+/t15-/m0/s1
InChIKeyXOMIKYBUKLXURD-GTQIFZCBSA-N
XLogP2.68
TPSA107.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135668881
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
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653007
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792490
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668900
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116448
6-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135649427
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile (CID 136752482) is 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile is Cc1cc(O)ccc1/N=C/c1c(C)c(C#N)c(=O)n(C[C@@H]2CCCO2)c1O.
What is the InChIKey of 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is XOMIKYBUKLXURD-GTQIFZCBSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-8-14(24)5-6-18(12)22-10-17-13(2)16(9-21)19(25)23(20(17)26)11-15-4-3-7-27-15/h5-6,8,10,15,24,26H,3-4,7,11H2,1-2H3/b22-10+/t15-/m0/s1.
What are the key properties of 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile?
6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 136752482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).