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

C21H30N2O3 — CID 19115310

IUPAC5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(CCC)c2O)CC1
InChIInChI=1S/C21H30N2O3/c1-4-6-7-15-8-10-16(11-9-15)19(24)18-14(3)17(13-22)20(25)23(12-5-2)21(18)26/h15-16,26H,4-12H2,1-3H3
InChIKeyJICIHCZNPVJFRY-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.32
Rot. Bonds7

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

5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 19115310) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
PubChem CID19115310
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(CCC)c2O)CC1
InChIInChI=1S/C21H30N2O3/c1-4-6-7-15-8-10-16(11-9-15)19(24)18-14(3)17(13-22)20(25)23(12-5-2)21(18)26/h15-16,26H,4-12H2,1-3H3
InChIKeyJICIHCZNPVJFRY-UHFFFAOYSA-N
XLogP4.32
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 19115310) is 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCCC1CCC(C(=O)c2c(C)c(C#N)c(=O)n(CCC)c2O)CC1.
What is the InChIKey of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The InChIKey is JICIHCZNPVJFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-6-7-15-8-10-16(11-9-15)19(24)18-14(3)17(13-22)20(25)23(12-5-2)21(18)26/h15-16,26H,4-12H2,1-3H3.
What are the key properties of 5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 358.48 g/mol, XLogP of 4.32, 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-propylpyridine-3-carbonitrile is sourced from PubChem (CID 19115310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).