6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile

C20H22N2O4 — CID 19118617

IUPAC6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
SMILESCCCCC(=O)c1c(C)c(C#N)c(=O)n(Cc2ccc(OC)cc2)c1O
InChIInChI=1S/C20H22N2O4/c1-4-5-6-17(23)18-13(2)16(11-21)19(24)22(20(18)25)12-14-7-9-15(26-3)10-8-14/h7-10,25H,4-6,12H2,1-3H3
InChIKeyMXIHLXUMGIVNRF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.16
Rot. Bonds7

About 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile

6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile (PubChem CID 19118617) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
PubChem CID19118617
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
SMILESCCCCC(=O)c1c(C)c(C#N)c(=O)n(Cc2ccc(OC)cc2)c1O
InChIInChI=1S/C20H22N2O4/c1-4-5-6-17(23)18-13(2)16(11-21)19(24)22(20(18)25)12-14-7-9-15(26-3)10-8-14/h7-10,25H,4-6,12H2,1-3H3
InChIKeyMXIHLXUMGIVNRF-UHFFFAOYSA-N
XLogP3.16
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-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-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile (CID 19118617) is 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile is CCCCC(=O)c1c(C)c(C#N)c(=O)n(Cc2ccc(OC)cc2)c1O.
What is the InChIKey of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The InChIKey is MXIHLXUMGIVNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-5-6-17(23)18-13(2)16(11-21)19(24)22(20(18)25)12-14-7-9-15(26-3)10-8-14/h7-10,25H,4-6,12H2,1-3H3.
What are the key properties of 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile is sourced from PubChem (CID 19118617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).