3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide

C13H19N5 — CID 82751031

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1N1CCC2CCCCC21
InChIInChI=1S/C13H19N5/c14-12(15)11-13(17-7-6-16-11)18-8-5-9-3-1-2-4-10(9)18/h6-7,9-10H,1-5,8H2,(H3,14,15)
InChIKeyGARNODQLIKLOPU-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.53
Rot. Bonds2

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide (PubChem CID 82751031) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide
PubChem CID82751031
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1N1CCC2CCCCC21
InChIInChI=1S/C13H19N5/c14-12(15)11-13(17-7-6-16-11)18-8-5-9-3-1-2-4-10(9)18/h6-7,9-10H,1-5,8H2,(H3,14,15)
InChIKeyGARNODQLIKLOPU-UHFFFAOYSA-N
XLogP1.53
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide (CID 82751031) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide is [H]/N=C(\N)c1nccnc1N1CCC2CCCCC21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide?
The InChIKey is GARNODQLIKLOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c14-12(15)11-13(17-7-6-16-11)18-8-5-9-3-1-2-4-10(9)18/h6-7,9-10H,1-5,8H2,(H3,14,15).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide has a molecular weight of 245.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide is sourced from PubChem (CID 82751031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).