1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile

C22H27N3O2 — CID 25017356

IUPAC1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(N2CCC(CO)(c3ccccc3)CC2)c(C#N)c1=O
InChIInChI=1S/C22H27N3O2/c1-2-3-12-25-13-9-20(19(16-23)21(25)27)24-14-10-22(17-26,11-15-24)18-7-5-4-6-8-18/h4-9,13,26H,2-3,10-12,14-15,17H2,1H3
InChIKeyRJRIFHGXRJIVSW-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.05
Rot. Bonds6

About 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile

1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile (PubChem CID 25017356) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile
PubChem CID25017356
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(N2CCC(CO)(c3ccccc3)CC2)c(C#N)c1=O
InChIInChI=1S/C22H27N3O2/c1-2-3-12-25-13-9-20(19(16-23)21(25)27)24-14-10-22(17-26,11-15-24)18-7-5-4-6-8-18/h4-9,13,26H,2-3,10-12,14-15,17H2,1H3
InChIKeyRJRIFHGXRJIVSW-UHFFFAOYSA-N
XLogP3.05
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile (CID 25017356) is 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile is CCCCn1ccc(N2CCC(CO)(c3ccccc3)CC2)c(C#N)c1=O.
What is the InChIKey of 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile?
The InChIKey is RJRIFHGXRJIVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-2-3-12-25-13-9-20(19(16-23)21(25)27)24-14-10-22(17-26,11-15-24)18-7-5-4-6-8-18/h4-9,13,26H,2-3,10-12,14-15,17H2,1H3.
What are the key properties of 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile?
1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25017356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).