4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile

C20H18N4 — CID 166208332

IUPAC4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)cc1
InChIInChI=1S/C20H18N4/c21-13-16-5-7-18(8-6-16)23-9-11-24(12-10-23)20-15-22-14-17-3-1-2-4-19(17)20/h1-8,14-15H,9-12H2
InChIKeyFEVYIKWTVSFIHU-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.43
Rot. Bonds2

About 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile

4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile (PubChem CID 166208332) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile
PubChem CID166208332
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)cc1
InChIInChI=1S/C20H18N4/c21-13-16-5-7-18(8-6-16)23-9-11-24(12-10-23)20-15-22-14-17-3-1-2-4-19(17)20/h1-8,14-15H,9-12H2
InChIKeyFEVYIKWTVSFIHU-UHFFFAOYSA-N
XLogP3.43
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile (CID 166208332) is 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile is N#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)cc1.
What is the InChIKey of 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile?
The InChIKey is FEVYIKWTVSFIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c21-13-16-5-7-18(8-6-16)23-9-11-24(12-10-23)20-15-22-14-17-3-1-2-4-19(17)20/h1-8,14-15H,9-12H2.
What are the key properties of 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile?
4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile has a molecular weight of 314.39 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 166208332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).