4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

C24H25N5O — CID 118610191

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C24H25N5O/c1-16-3-7-19(8-4-16)22-21(18-9-5-17(15-25)6-10-18)27-23(24(30)28(22)2)29-13-11-20(26)12-14-29/h3-10,20H,11-14,26H2,1-2H3
InChIKeyAAYMLFXVNGDTKW-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.22
Rot. Bonds3

About 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (PubChem CID 118610191) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
PubChem CID118610191
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C24H25N5O/c1-16-3-7-19(8-4-16)22-21(18-9-5-17(15-25)6-10-18)27-23(24(30)28(22)2)29-13-11-20(26)12-14-29/h3-10,20H,11-14,26H2,1-2H3
InChIKeyAAYMLFXVNGDTKW-UHFFFAOYSA-N
XLogP3.22
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]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 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (CID 118610191) is 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)c(=O)n2C)cc1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The InChIKey is AAYMLFXVNGDTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-16-3-7-19(8-4-16)22-21(18-9-5-17(15-25)6-10-18)27-23(24(30)28(22)2)29-13-11-20(26)12-14-29/h3-10,20H,11-14,26H2,1-2H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is sourced from PubChem (CID 118610191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).