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

C20H25N5O — CID 118714740

IUPAC1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(N2CCN(c3ccccn3)CC2)c(C#N)c1=O
InChIInChI=1S/C20H25N5O/c1-16(2)6-9-25-10-7-18(17(15-21)20(25)26)23-11-13-24(14-12-23)19-5-3-4-8-22-19/h3-5,7-8,10,16H,6,9,11-14H2,1-2H3
InChIKeyYRWUSEBLZMIHLV-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.49
Rot. Bonds5

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

1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 118714740) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
PubChem CID118714740
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(N2CCN(c3ccccn3)CC2)c(C#N)c1=O
InChIInChI=1S/C20H25N5O/c1-16(2)6-9-25-10-7-18(17(15-21)20(25)26)23-11-13-24(14-12-23)19-5-3-4-8-22-19/h3-5,7-8,10,16H,6,9,11-14H2,1-2H3
InChIKeyYRWUSEBLZMIHLV-UHFFFAOYSA-N
XLogP2.49
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile (CID 118714740) is 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile is CC(C)CCn1ccc(N2CCN(c3ccccn3)CC2)c(C#N)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
The InChIKey is YRWUSEBLZMIHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-16(2)6-9-25-10-7-18(17(15-21)20(25)26)23-11-13-24(14-12-23)19-5-3-4-8-22-19/h3-5,7-8,10,16H,6,9,11-14H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 118714740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).