5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

C26H32N2O3 — CID 19117719

IUPAC5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)CC1
InChIInChI=1S/C26H32N2O3/c1-4-5-9-19-12-14-21(15-13-19)24(29)23-17(2)22(16-27)25(30)28(26(23)31)18(3)20-10-7-6-8-11-20/h6-8,10-11,18-19,21,31H,4-5,9,12-15H2,1-3H3
InChIKeyVIWABCPSBLCTCW-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.52
Rot. Bonds7

About 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19117719) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
PubChem CID19117719
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)CC1
InChIInChI=1S/C26H32N2O3/c1-4-5-9-19-12-14-21(15-13-19)24(29)23-17(2)22(16-27)25(30)28(26(23)31)18(3)20-10-7-6-8-11-20/h6-8,10-11,18-19,21,31H,4-5,9,12-15H2,1-3H3
InChIKeyVIWABCPSBLCTCW-UHFFFAOYSA-N
XLogP5.52
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butan-2-yl-5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115979
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115577
5-(4-butylcyclohexanecarbonyl)-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116381
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118121
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19117585
5-(3,5-dichloro-4-pentoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117710
6-hydroxy-4-methyl-5-[2-(2-methylphenoxy)acetyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117628
6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117645
6-hydroxy-5-(3-methoxybenzoyl)-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117614
5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115867
5-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117740
5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117738

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19117719) is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is CCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(C(C)c3ccccc3)c2O)CC1.
What is the InChIKey of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is VIWABCPSBLCTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-4-5-9-19-12-14-21(15-13-19)24(29)23-17(2)22(16-27)25(30)28(26(23)31)18(3)20-10-7-6-8-11-20/h6-8,10-11,18-19,21,31H,4-5,9,12-15H2,1-3H3.
What are the key properties of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 420.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).