6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C21H17N3O3 — CID 19117474

IUPAC6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)cc1
InChIInChI=1S/C21H17N3O3/c1-13-5-7-16(8-6-13)19(25)18-14(2)17(10-22)20(26)24(21(18)27)12-15-4-3-9-23-11-15/h3-9,11,27H,12H2,1-2H3
InChIKeySKHNEWSHTXBIGF-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.72
Rot. Bonds4

About 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19117474) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID19117474
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)cc1
InChIInChI=1S/C21H17N3O3/c1-13-5-7-16(8-6-13)19(25)18-14(2)17(10-22)20(26)24(21(18)27)12-15-4-3-9-23-11-15/h3-9,11,27H,12H2,1-2H3
InChIKeySKHNEWSHTXBIGF-UHFFFAOYSA-N
XLogP2.72
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19117474) is 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is Cc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)cc1.
What is the InChIKey of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is SKHNEWSHTXBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-13-5-7-16(8-6-13)19(25)18-14(2)17(10-22)20(26)24(21(18)27)12-15-4-3-9-23-11-15/h3-9,11,27H,12H2,1-2H3.
What are the key properties of 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).