1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile

C22H27N3O — CID 59234239

IUPAC1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(N2CCC(c3ccccc3)CC2)c(C#N)c1=O
InChIInChI=1S/C22H27N3O/c1-17(2)8-12-25-15-11-21(20(16-23)22(25)26)24-13-9-19(10-14-24)18-6-4-3-5-7-18/h3-7,11,15,17,19H,8-10,12-14H2,1-2H3
InChIKeyQEVUCHLBYLYULX-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.15
Rot. Bonds5

About 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile

1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile (PubChem CID 59234239) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile
PubChem CID59234239
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(N2CCC(c3ccccc3)CC2)c(C#N)c1=O
InChIInChI=1S/C22H27N3O/c1-17(2)8-12-25-15-11-21(20(16-23)22(25)26)24-13-9-19(10-14-24)18-6-4-3-5-7-18/h3-7,11,15,17,19H,8-10,12-14H2,1-2H3
InChIKeyQEVUCHLBYLYULX-UHFFFAOYSA-N
XLogP4.15
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile (CID 59234239) is 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile is CC(C)CCn1ccc(N2CCC(c3ccccc3)CC2)c(C#N)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile?
The InChIKey is QEVUCHLBYLYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-17(2)8-12-25-15-11-21(20(16-23)22(25)26)24-13-9-19(10-14-24)18-6-4-3-5-7-18/h3-7,11,15,17,19H,8-10,12-14H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile?
1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-4-(4-phenylpiperidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 59234239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).