1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea

C25H28N4O — CID 22018875

IUPAC1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2ccc3nc(N4CC5CCC4CC5)ccc3c2)cc1
InChIInChI=1S/C25H28N4O/c1-2-17-3-8-20(9-4-17)26-25(30)27-21-10-13-23-19(15-21)7-14-24(28-23)29-16-18-5-11-22(29)12-6-18/h3-4,7-10,13-15,18,22H,2,5-6,11-12,16H2,1H3,(H2,26,27,30)
InChIKeyPDTZPOBINUFFFR-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.82
Rot. Bonds4

About 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea

1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea (PubChem CID 22018875) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea
PubChem CID22018875
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2ccc3nc(N4CC5CCC4CC5)ccc3c2)cc1
InChIInChI=1S/C25H28N4O/c1-2-17-3-8-20(9-4-17)26-25(30)27-21-10-13-23-19(15-21)7-14-24(28-23)29-16-18-5-11-22(29)12-6-18/h3-4,7-10,13-15,18,22H,2,5-6,11-12,16H2,1H3,(H2,26,27,30)
InChIKeyPDTZPOBINUFFFR-UHFFFAOYSA-N
XLogP5.82
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea (CID 22018875) is 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)Nc2ccc3nc(N4CC5CCC4CC5)ccc3c2)cc1.
What is the InChIKey of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea?
The InChIKey is PDTZPOBINUFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-17-3-8-20(9-4-17)26-25(30)27-21-10-13-23-19(15-21)7-14-24(28-23)29-16-18-5-11-22(29)12-6-18/h3-4,7-10,13-15,18,22H,2,5-6,11-12,16H2,1H3,(H2,26,27,30).
What are the key properties of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea?
1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea has a molecular weight of 400.53 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 22018875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).