5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C22H22N6O — CID 70798676

IUPAC5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CC(N6CCCC6)C5)nc4c3)ccc2o1
InChIInChI=1S/C22H22N6O/c23-22-26-19-10-15(4-6-20(19)29-22)14-3-5-17-18(9-14)25-21(11-24-17)28-12-16(13-28)27-7-1-2-8-27/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,23,26)
InChIKeyYQJFPKAPVVJWIR-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.30
Rot. Bonds3

About 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine

5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 70798676) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID70798676
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CC(N6CCCC6)C5)nc4c3)ccc2o1
InChIInChI=1S/C22H22N6O/c23-22-26-19-10-15(4-6-20(19)29-22)14-3-5-17-18(9-14)25-21(11-24-17)28-12-16(13-28)27-7-1-2-8-27/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,23,26)
InChIKeyYQJFPKAPVVJWIR-UHFFFAOYSA-N
XLogP3.30
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 70798676) is 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3ccc4ncc(N5CC(N6CCCC6)C5)nc4c3)ccc2o1.
What is the InChIKey of 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is YQJFPKAPVVJWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c23-22-26-19-10-15(4-6-20(19)29-22)14-3-5-17-18(9-14)25-21(11-24-17)28-12-16(13-28)27-7-1-2-8-27/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,23,26).
What are the key properties of 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 386.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70798676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).