4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C18H18BrN3O — CID 168585621

IUPAC4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(Br)cc2N2CCCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H18BrN3O/c1-12-9-15(16(11-20)18(23)21-12)14-6-5-13(19)10-17(14)22-7-3-2-4-8-22/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,23)
InChIKeyOIJXXKCINVCAOH-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.97
Rot. Bonds2

About 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585621) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585621
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(Br)cc2N2CCCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H18BrN3O/c1-12-9-15(16(11-20)18(23)21-12)14-6-5-13(19)10-17(14)22-7-3-2-4-8-22/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,23)
InChIKeyOIJXXKCINVCAOH-UHFFFAOYSA-N
XLogP3.97
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-2-oxo-4-(2-piperidin-1-ylphenyl)-1H-pyridine-3-carbonitrile
CID 168585718
4-(2-chloro-4-pyrrolidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584570
4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590192
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
2-amino-4-(5-bromo-2-piperidin-1-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395686
4-[2-(4-hydroxypiperidin-1-yl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585248
4-[5-bromo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585446
4-(2-chloro-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586093
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-(5-bromo-2-hydroxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584607
4-(2-bromo-5-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584524
4-(6-bromo-2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586021

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585621) is 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(Br)cc2N2CCCCC2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is OIJXXKCINVCAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-12-9-15(16(11-20)18(23)21-12)14-6-5-13(19)10-17(14)22-7-3-2-4-8-22/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,23).
What are the key properties of 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 372.27 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).