2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile

C27H32N4 — CID 22393709

IUPAC2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C27H32N4/c1-3-4-5-10-26(23-11-12-24(20-28)21(2)19-23)30-15-17-31(18-16-30)27-14-13-22-8-6-7-9-25(22)29-27/h6-9,11-14,19,26H,3-5,10,15-18H2,1-2H3
InChIKeyMILHABHGEHZEDZ-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.86
Rot. Bonds7

About 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile

2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile (PubChem CID 22393709) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile
PubChem CID22393709
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC Name2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C27H32N4/c1-3-4-5-10-26(23-11-12-24(20-28)21(2)19-23)30-15-17-31(18-16-30)27-14-13-22-8-6-7-9-25(22)29-27/h6-9,11-14,19,26H,3-5,10,15-18H2,1-2H3
InChIKeyMILHABHGEHZEDZ-UHFFFAOYSA-N
XLogP5.86
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile?
The IUPAC name of 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile (CID 22393709) is 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile is CCCCCC(c1ccc(C#N)c(C)c1)N1CCN(c2ccc3ccccc3n2)CC1.
What is the InChIKey of 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile?
The InChIKey is MILHABHGEHZEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4/c1-3-4-5-10-26(23-11-12-24(20-28)21(2)19-23)30-15-17-31(18-16-30)27-14-13-22-8-6-7-9-25(22)29-27/h6-9,11-14,19,26H,3-5,10,15-18H2,1-2H3.
What are the key properties of 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile?
2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile has a molecular weight of 412.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(4-quinolin-2-ylpiperazin-1-yl)hexyl]benzonitrile is sourced from PubChem (CID 22393709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).