2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid

C13H18N4O2 — CID 114194748

IUPAC2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid
SMILESNc1cc(C(=O)O)c(NC2CN3CCC2CC3)cn1
InChIInChI=1S/C13H18N4O2/c14-12-5-9(13(18)19)10(6-15-12)16-11-7-17-3-1-8(11)2-4-17/h5-6,8,11,16H,1-4,7H2,(H2,14,15)(H,18,19)
InChIKeyLYASRQHYJAPSCB-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.87
Rot. Bonds3

About 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid

2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid (PubChem CID 114194748) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid
PubChem CID114194748
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid
SMILESNc1cc(C(=O)O)c(NC2CN3CCC2CC3)cn1
InChIInChI=1S/C13H18N4O2/c14-12-5-9(13(18)19)10(6-15-12)16-11-7-17-3-1-8(11)2-4-17/h5-6,8,11,16H,1-4,7H2,(H2,14,15)(H,18,19)
InChIKeyLYASRQHYJAPSCB-UHFFFAOYSA-N
XLogP0.87
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid (CID 114194748) is 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid is Nc1cc(C(=O)O)c(NC2CN3CCC2CC3)cn1.
What is the InChIKey of 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid?
The InChIKey is LYASRQHYJAPSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c14-12-5-9(13(18)19)10(6-15-12)16-11-7-17-3-1-8(11)2-4-17/h5-6,8,11,16H,1-4,7H2,(H2,14,15)(H,18,19).
What are the key properties of 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid?
2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 114194748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).