1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile

C22H21N3O2 — CID 70689924

IUPAC1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(-c2ccc(Oc3ccccn3)cc2)c(C#N)c1=O
InChIInChI=1S/C22H21N3O2/c1-16(2)10-13-25-14-11-19(20(15-23)22(25)26)17-6-8-18(9-7-17)27-21-5-3-4-12-24-21/h3-9,11-12,14,16H,10,13H2,1-2H3
InChIKeyLWUPYXQHUIDZGI-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.62
Rot. Bonds6

About 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile

1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile (PubChem CID 70689924) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile
PubChem CID70689924
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(-c2ccc(Oc3ccccn3)cc2)c(C#N)c1=O
InChIInChI=1S/C22H21N3O2/c1-16(2)10-13-25-14-11-19(20(15-23)22(25)26)17-6-8-18(9-7-17)27-21-5-3-4-12-24-21/h3-9,11-12,14,16H,10,13H2,1-2H3
InChIKeyLWUPYXQHUIDZGI-UHFFFAOYSA-N
XLogP4.62
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile (CID 70689924) is 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile is CC(C)CCn1ccc(-c2ccc(Oc3ccccn3)cc2)c(C#N)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile?
The InChIKey is LWUPYXQHUIDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16(2)10-13-25-14-11-19(20(15-23)22(25)26)17-6-8-18(9-7-17)27-21-5-3-4-12-24-21/h3-9,11-12,14,16H,10,13H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile?
1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-yloxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 70689924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).