2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

C25H23ClN4O — CID 58546732

IUPAC2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCCCOc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1Cl
InChIInChI=1S/C25H23ClN4O/c1-2-13-31-22-9-7-18(14-20(22)26)24-25(28-12-11-27-24)19-15-30(16-19)23-10-8-17-5-3-4-6-21(17)29-23/h3-12,14,19H,2,13,15-16H2,1H3
InChIKeyAZJPWWAIWFAKOG-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.74
Rot. Bonds6

About 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 58546732) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID58546732
Molecular FormulaC25H23ClN4O
Molecular Weight430.94 g/mol
Exact Mass430.16
IUPAC Name2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCCCOc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1Cl
InChIInChI=1S/C25H23ClN4O/c1-2-13-31-22-9-7-18(14-20(22)26)24-25(28-12-11-27-24)19-15-30(16-19)23-10-8-17-5-3-4-6-21(17)29-23/h3-12,14,19H,2,13,15-16H2,1H3
InChIKeyAZJPWWAIWFAKOG-UHFFFAOYSA-N
XLogP5.74
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.74
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-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (CID 58546732) is 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is CCCOc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1Cl.
What is the InChIKey of 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is AZJPWWAIWFAKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O/c1-2-13-31-22-9-7-18(14-20(22)26)24-25(28-12-11-27-24)19-15-30(16-19)23-10-8-17-5-3-4-6-21(17)29-23/h3-12,14,19H,2,13,15-16H2,1H3.
What are the key properties of 2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-(3-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 430.94 g/mol, XLogP of 5.74, 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-chloro-4-propoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 58546732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).