3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C20H20N2O2 — CID 76807952

IUPAC3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cnccn2)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C20H20N2O2/c1-2-12-3-4-13(17-11-21-7-8-22-17)10-16(12)18-19(23)14-5-6-15(9-14)20(18)24/h3-4,7-8,10-11,14-15,23H,2,5-6,9H2,1H3
InChIKeyHNIQBDDPHKINQH-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.97
Rot. Bonds3

About 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 76807952) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID76807952
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2cnccn2)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C20H20N2O2/c1-2-12-3-4-13(17-11-21-7-8-22-17)10-16(12)18-19(23)14-5-6-15(9-14)20(18)24/h3-4,7-8,10-11,14-15,23H,2,5-6,9H2,1H3
InChIKeyHNIQBDDPHKINQH-UHFFFAOYSA-N
XLogP3.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 76807952) is 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2cnccn2)cc1C1=C(O)C2CCC(C2)C1=O.
What is the InChIKey of 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is HNIQBDDPHKINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-12-3-4-13(17-11-21-7-8-22-17)10-16(12)18-19(23)14-5-6-15(9-14)20(18)24/h3-4,7-8,10-11,14-15,23H,2,5-6,9H2,1H3.
What are the key properties of 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-pyrazin-2-ylphenyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 76807952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).