6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile

C17H18N4O — CID 21404596

IUPAC6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCN1CCN(c2cccc(-c3ccc(C#N)c(=O)[nH]3)c2)CC1
InChIInChI=1S/C17H18N4O/c1-20-7-9-21(10-8-20)15-4-2-3-13(11-15)16-6-5-14(12-18)17(22)19-16/h2-6,11H,7-10H2,1H3,(H,19,22)
InChIKeyPBKCJCJXMRTTGY-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.67
Rot. Bonds2

About 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile

6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 21404596) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID21404596
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCN1CCN(c2cccc(-c3ccc(C#N)c(=O)[nH]3)c2)CC1
InChIInChI=1S/C17H18N4O/c1-20-7-9-21(10-8-20)15-4-2-3-13(11-15)16-6-5-14(12-18)17(22)19-16/h2-6,11H,7-10H2,1H3,(H,19,22)
InChIKeyPBKCJCJXMRTTGY-UHFFFAOYSA-N
XLogP1.67
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 21404596) is 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile is CN1CCN(c2cccc(-c3ccc(C#N)c(=O)[nH]3)c2)CC1.
What is the InChIKey of 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is PBKCJCJXMRTTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-20-7-9-21(10-8-20)15-4-2-3-13(11-15)16-6-5-14(12-18)17(22)19-16/h2-6,11H,7-10H2,1H3,(H,19,22).
What are the key properties of 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 21404596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).