3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile

C13H17N5 — CID 113414758

IUPAC3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CC2CCCC(N)C2C1
InChIInChI=1S/C13H17N5/c14-6-12-13(17-5-4-16-12)18-7-9-2-1-3-11(15)10(9)8-18/h4-5,9-11H,1-3,7-8,15H2
InChIKeyGZCHNTLNRFIUDX-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.91
Rot. Bonds1

About 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile

3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile (PubChem CID 113414758) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile
PubChem CID113414758
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CC2CCCC(N)C2C1
InChIInChI=1S/C13H17N5/c14-6-12-13(17-5-4-16-12)18-7-9-2-1-3-11(15)10(9)8-18/h4-5,9-11H,1-3,7-8,15H2
InChIKeyGZCHNTLNRFIUDX-UHFFFAOYSA-N
XLogP0.91
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile 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 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile?
The IUPAC name of 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile (CID 113414758) is 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile is N#Cc1nccnc1N1CC2CCCC(N)C2C1.
What is the InChIKey of 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile?
The InChIKey is GZCHNTLNRFIUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c14-6-12-13(17-5-4-16-12)18-7-9-2-1-3-11(15)10(9)8-18/h4-5,9-11H,1-3,7-8,15H2.
What are the key properties of 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile?
3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 113414758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).