3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid

C19H19N3O6 — CID 67315157

IUPAC3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid
SMILESO=C(O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(OC2CCOC2)c1
InChIInChI=1S/C19H19N3O6/c23-18(22-3-1-4-22)16-9-21-17(10-20-16)28-15-7-12(19(24)25)6-14(8-15)27-13-2-5-26-11-13/h6-10,13H,1-5,11H2,(H,24,25)
InChIKeyWYHVJGPOASLEJK-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.98
Rot. Bonds6

About 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid (PubChem CID 67315157) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid
PubChem CID67315157
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid
SMILESO=C(O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(OC2CCOC2)c1
InChIInChI=1S/C19H19N3O6/c23-18(22-3-1-4-22)16-9-21-17(10-20-16)28-15-7-12(19(24)25)6-14(8-15)27-13-2-5-26-11-13/h6-10,13H,1-5,11H2,(H,24,25)
InChIKeyWYHVJGPOASLEJK-UHFFFAOYSA-N
XLogP1.98
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid (CID 67315157) is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid.
What is the SMILES notation for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid is O=C(O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(OC2CCOC2)c1.
What is the InChIKey of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid?
The InChIKey is WYHVJGPOASLEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c23-18(22-3-1-4-22)16-9-21-17(10-20-16)28-15-7-12(19(24)25)6-14(8-15)27-13-2-5-26-11-13/h6-10,13H,1-5,11H2,(H,24,25).
What are the key properties of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid?
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 67315157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).