5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile

C22H26N2O3 — CID 19116005

IUPAC5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(C(C)(C)C)cc2)c(O)n(CC(C)C)c(=O)c1C#N
InChIInChI=1S/C22H26N2O3/c1-13(2)12-24-20(26)17(11-23)14(3)18(21(24)27)19(25)15-7-9-16(10-8-15)22(4,5)6/h7-10,13,27H,12H2,1-6H3
InChIKeyQCSDYCLDLGLAQT-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.92
Rot. Bonds4

About 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile

5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile (PubChem CID 19116005) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
PubChem CID19116005
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(C(C)(C)C)cc2)c(O)n(CC(C)C)c(=O)c1C#N
InChIInChI=1S/C22H26N2O3/c1-13(2)12-24-20(26)17(11-23)14(3)18(21(24)27)19(25)15-7-9-16(10-8-15)22(4,5)6/h7-10,13,27H,12H2,1-6H3
InChIKeyQCSDYCLDLGLAQT-UHFFFAOYSA-N
XLogP3.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-hydroxy-4-methyl-5-(3-methylbenzoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116003
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116072
6-hydroxy-4-methyl-5-(3-methylbutanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116073
6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19116038
6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19116016
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117340
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115209
1-butan-2-yl-6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19115868
5-(4-ethoxybenzoyl)-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115099
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117350
5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116082
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115599

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile (CID 19116005) is 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2ccc(C(C)(C)C)cc2)c(O)n(CC(C)C)c(=O)c1C#N.
What is the InChIKey of 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is QCSDYCLDLGLAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-13(2)12-24-20(26)17(11-23)14(3)18(21(24)27)19(25)15-7-9-16(10-8-15)22(4,5)6/h7-10,13,27H,12H2,1-6H3.
What are the key properties of 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile?
5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 366.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).