2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

C29H24N4O — CID 58546834

IUPAC2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESc1ccc(COc2cccc(-c3nccnc3C3CN(c4ccc5ccccc5n4)C3)c2)cc1
InChIInChI=1S/C29H24N4O/c1-2-7-21(8-3-1)20-34-25-11-6-10-23(17-25)28-29(31-16-15-30-28)24-18-33(19-24)27-14-13-22-9-4-5-12-26(22)32-27/h1-17,24H,18-20H2
InChIKeyYTOQPEIWXUTGSX-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.87
Rot. Bonds6

About 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 58546834) has the molecular formula C29H24N4O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID58546834
Molecular FormulaC29H24N4O
Molecular Weight444.54 g/mol
Exact Mass444.20
IUPAC Name2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESc1ccc(COc2cccc(-c3nccnc3C3CN(c4ccc5ccccc5n4)C3)c2)cc1
InChIInChI=1S/C29H24N4O/c1-2-7-21(8-3-1)20-34-25-11-6-10-23(17-25)28-29(31-16-15-30-28)24-18-33(19-24)27-14-13-22-9-4-5-12-26(22)32-27/h1-17,24H,18-20H2
InChIKeyYTOQPEIWXUTGSX-UHFFFAOYSA-N
XLogP5.87
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (CID 58546834) is 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is c1ccc(COc2cccc(-c3nccnc3C3CN(c4ccc5ccccc5n4)C3)c2)cc1.
What is the InChIKey of 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is YTOQPEIWXUTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O/c1-2-7-21(8-3-1)20-34-25-11-6-10-23(17-25)28-29(31-16-15-30-28)24-18-33(19-24)27-14-13-22-9-4-5-12-26(22)32-27/h1-17,24H,18-20H2.
What are the key properties of 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 444.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-phenylmethoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 58546834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).