3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid

C21H21N7O5 — CID 68874197

IUPAC3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid
SMILESNc1nonc1-c1nc2cnc(Oc3cccc(C(=O)O)c3)cc2n1CCN1CCOCC1
InChIInChI=1S/C21H21N7O5/c22-19-18(25-33-26-19)20-24-15-12-23-17(32-14-3-1-2-13(10-14)21(29)30)11-16(15)28(20)5-4-27-6-8-31-9-7-27/h1-3,10-12H,4-9H2,(H2,22,26)(H,29,30)
InChIKeyAJEJMZYZSGYHPL-UHFFFAOYSA-N
MW451.44 g/mol
LogP1.89
Rot. Bonds7

About 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid

3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid (PubChem CID 68874197) has the molecular formula C21H21N7O5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid
PubChem CID68874197
Molecular FormulaC21H21N7O5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid
SMILESNc1nonc1-c1nc2cnc(Oc3cccc(C(=O)O)c3)cc2n1CCN1CCOCC1
InChIInChI=1S/C21H21N7O5/c22-19-18(25-33-26-19)20-24-15-12-23-17(32-14-3-1-2-13(10-14)21(29)30)11-16(15)28(20)5-4-27-6-8-31-9-7-27/h1-3,10-12H,4-9H2,(H2,22,26)(H,29,30)
InChIKeyAJEJMZYZSGYHPL-UHFFFAOYSA-N
XLogP1.89
TPSA154.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid?
The IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid (CID 68874197) is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid.
What is the SMILES notation for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid?
The canonical SMILES for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid is Nc1nonc1-c1nc2cnc(Oc3cccc(C(=O)O)c3)cc2n1CCN1CCOCC1.
What is the InChIKey of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid?
The InChIKey is AJEJMZYZSGYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O5/c22-19-18(25-33-26-19)20-24-15-12-23-17(32-14-3-1-2-13(10-14)21(29)30)11-16(15)28(20)5-4-27-6-8-31-9-7-27/h1-3,10-12H,4-9H2,(H2,22,26)(H,29,30).
What are the key properties of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid?
3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid has a molecular weight of 451.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-(2-morpholin-4-ylethyl)imidazo[4,5-c]pyridin-6-yl]oxybenzoic acid is sourced from PubChem (CID 68874197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).