6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C26H27N3O4 — CID 19117561

IUPAC6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)c1
InChIInChI=1S/C26H27N3O4/c1-15(2)20-9-8-16(3)11-22(20)33-18(5)24(30)23-17(4)21(12-27)25(31)29(26(23)32)14-19-7-6-10-28-13-19/h6-11,13,15,18,32H,14H2,1-5H3
InChIKeyHLSNMBUUNMJOCB-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.26
Rot. Bonds7

About 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19117561) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID19117561
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)c1
InChIInChI=1S/C26H27N3O4/c1-15(2)20-9-8-16(3)11-22(20)33-18(5)24(30)23-17(4)21(12-27)25(31)29(26(23)32)14-19-7-6-10-28-13-19/h6-11,13,15,18,32H,14H2,1-5H3
InChIKeyHLSNMBUUNMJOCB-UHFFFAOYSA-N
XLogP4.26
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19117561) is 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is Cc1ccc(C(C)C)c(OC(C)C(=O)c2c(C)c(C#N)c(=O)n(Cc3cccnc3)c2O)c1.
What is the InChIKey of 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is HLSNMBUUNMJOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-15(2)20-9-8-16(3)11-22(20)33-18(5)24(30)23-17(4)21(12-27)25(31)29(26(23)32)14-19-7-6-10-28-13-19/h6-11,13,15,18,32H,14H2,1-5H3.
What are the key properties of 6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 4.26, 7 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-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).