2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline

C31H24N4O2 — CID 54670398

IUPAC2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline
SMILESc1ccc(Cc2ccc3oc(-c4nccnc4OC4CN(c5ccc6ccccc6n5)C4)cc3c2)cc1
InChIInChI=1S/C31H24N4O2/c1-2-6-21(7-3-1)16-22-10-12-27-24(17-22)18-28(37-27)30-31(33-15-14-32-30)36-25-19-35(20-25)29-13-11-23-8-4-5-9-26(23)34-29/h1-15,17-18,25H,16,19-20H2
InChIKeyZJQJJKYHLUKKKP-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.30
Rot. Bonds6

About 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline

2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline (PubChem CID 54670398) has the molecular formula C31H24N4O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline
PubChem CID54670398
Molecular FormulaC31H24N4O2
Molecular Weight484.56 g/mol
Exact Mass484.19
IUPAC Name2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline
SMILESc1ccc(Cc2ccc3oc(-c4nccnc4OC4CN(c5ccc6ccccc6n5)C4)cc3c2)cc1
InChIInChI=1S/C31H24N4O2/c1-2-6-21(7-3-1)16-22-10-12-27-24(17-22)18-28(37-27)30-31(33-15-14-32-30)36-25-19-35(20-25)29-13-11-23-8-4-5-9-26(23)34-29/h1-15,17-18,25H,16,19-20H2
InChIKeyZJQJJKYHLUKKKP-UHFFFAOYSA-N
XLogP6.30
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline (CID 54670398) is 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline is c1ccc(Cc2ccc3oc(-c4nccnc4OC4CN(c5ccc6ccccc6n5)C4)cc3c2)cc1.
What is the InChIKey of 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The InChIKey is ZJQJJKYHLUKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O2/c1-2-6-21(7-3-1)16-22-10-12-27-24(17-22)18-28(37-27)30-31(33-15-14-32-30)36-25-19-35(20-25)29-13-11-23-8-4-5-9-26(23)34-29/h1-15,17-18,25H,16,19-20H2.
What are the key properties of 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline has a molecular weight of 484.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5-benzyl-1-benzofuran-2-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline is sourced from PubChem (CID 54670398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).