ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate

C25H22N4O2 — CID 54675455

IUPACethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1
InChIInChI=1S/C25H22N4O2/c1-2-31-25(30)19-9-7-18(8-10-19)23-24(27-14-13-26-23)20-15-29(16-20)22-12-11-17-5-3-4-6-21(17)28-22/h3-14,20H,2,15-16H2,1H3
InChIKeyQLCMXGVTKNOWDX-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.47
Rot. Bonds5

About ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate

ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate (PubChem CID 54675455) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
PubChem CID54675455
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Nameethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1
InChIInChI=1S/C25H22N4O2/c1-2-31-25(30)19-9-7-18(8-10-19)23-24(27-14-13-26-23)20-15-29(16-20)22-12-11-17-5-3-4-6-21(17)28-22/h3-14,20H,2,15-16H2,1H3
InChIKeyQLCMXGVTKNOWDX-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate (CID 54675455) is ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate is CCOC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1.
What is the InChIKey of ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
The InChIKey is QLCMXGVTKNOWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-31-25(30)19-9-7-18(8-10-19)23-24(27-14-13-26-23)20-15-29(16-20)22-12-11-17-5-3-4-6-21(17)28-22/h3-14,20H,2,15-16H2,1H3.
What are the key properties of ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate?
ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate has a molecular weight of 410.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate is sourced from PubChem (CID 54675455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).