6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile

C17H24N2O3 — CID 19115537

IUPAC6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)CC(C)C)c(C)c(C#N)c1=O
InChIInChI=1S/C17H24N2O3/c1-5-6-7-8-19-16(21)13(10-18)12(4)15(17(19)22)14(20)9-11(2)3/h11,22H,5-9H2,1-4H3
InChIKeyBEWHVEGYKBZSEJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.15
Rot. Bonds7

About 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile

6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19115537) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
PubChem CID19115537
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)CC(C)C)c(C)c(C#N)c1=O
InChIInChI=1S/C17H24N2O3/c1-5-6-7-8-19-16(21)13(10-18)12(4)15(17(19)22)14(20)9-11(2)3/h11,22H,5-9H2,1-4H3
InChIKeyBEWHVEGYKBZSEJ-UHFFFAOYSA-N
XLogP3.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile (CID 19115537) is 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)CC(C)C)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile?
The InChIKey is BEWHVEGYKBZSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-6-7-8-19-16(21)13(10-18)12(4)15(17(19)22)14(20)9-11(2)3/h11,22H,5-9H2,1-4H3.
What are the key properties of 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 304.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-(3-methylbutanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19115537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).