1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone

C25H22N4O2 — CID 58547658

IUPAC1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone
SMILESCOc1cccc(-c2ncc(C(C)=O)nc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C25H22N4O2/c1-16(30)22-13-26-24(18-7-5-8-20(12-18)31-2)25(28-22)19-14-29(15-19)23-11-10-17-6-3-4-9-21(17)27-23/h3-13,19H,14-15H2,1-2H3
InChIKeyRPKDCZSNOQWIGL-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.51
Rot. Bonds5

About 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone

1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone (PubChem CID 58547658) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone
PubChem CID58547658
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone
SMILESCOc1cccc(-c2ncc(C(C)=O)nc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C25H22N4O2/c1-16(30)22-13-26-24(18-7-5-8-20(12-18)31-2)25(28-22)19-14-29(15-19)23-11-10-17-6-3-4-9-21(17)27-23/h3-13,19H,14-15H2,1-2H3
InChIKeyRPKDCZSNOQWIGL-UHFFFAOYSA-N
XLogP4.51
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone?
The IUPAC name of 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone (CID 58547658) is 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone is COc1cccc(-c2ncc(C(C)=O)nc2C2CN(c3ccc4ccccc4n3)C2)c1.
What is the InChIKey of 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone?
The InChIKey is RPKDCZSNOQWIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16(30)22-13-26-24(18-7-5-8-20(12-18)31-2)25(28-22)19-14-29(15-19)23-11-10-17-6-3-4-9-21(17)27-23/h3-13,19H,14-15H2,1-2H3.
What are the key properties of 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone?
1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone has a molecular weight of 410.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxyphenyl)-6-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 58547658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).