6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C22H26N2O5 — CID 19117378

IUPAC6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1cccc(OCC(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)c1
InChIInChI=1S/C22H26N2O5/c1-14(2)28-10-6-9-24-21(26)18(12-23)16(4)20(22(24)27)19(25)13-29-17-8-5-7-15(3)11-17/h5,7-8,11,14,27H,6,9-10,13H2,1-4H3
InChIKeyVEYQGABTMJSZRX-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.12
Rot. Bonds9

About 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19117378) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19117378
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1cccc(OCC(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)c1
InChIInChI=1S/C22H26N2O5/c1-14(2)28-10-6-9-24-21(26)18(12-23)16(4)20(22(24)27)19(25)13-29-17-8-5-7-15(3)11-17/h5,7-8,11,14,27H,6,9-10,13H2,1-4H3
InChIKeyVEYQGABTMJSZRX-UHFFFAOYSA-N
XLogP3.12
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19117086
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-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117350
6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19116016
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
6-hydroxy-4-methyl-5-[2-(4-methylphenoxy)acetyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116820
5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117444
5-(3-ethoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118752
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115264
5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115798
5-[2-(3,4-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118077
5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117446

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19117378) is 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is Cc1cccc(OCC(=O)c2c(C)c(C#N)c(=O)n(CCCOC(C)C)c2O)c1.
What is the InChIKey of 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is VEYQGABTMJSZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)28-10-6-9-24-21(26)18(12-23)16(4)20(22(24)27)19(25)13-29-17-8-5-7-15(3)11-17/h5,7-8,11,14,27H,6,9-10,13H2,1-4H3.
What are the key properties of 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 398.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[2-(3-methylphenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).