[2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate

C21H25N3O3 — CID 23831656

IUPAC[2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate
SMILESCC12CCN(C(=O)COC(=O)c3cccc4nccnc34)C(C1)C(C)(C)C2
InChIInChI=1S/C21H25N3O3/c1-20(2)13-21(3)7-10-24(16(20)11-21)17(25)12-27-19(26)14-5-4-6-15-18(14)23-9-8-22-15/h4-6,8-9,16H,7,10-13H2,1-3H3
InChIKeyCCCVRBMWNZHVMJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.21
Rot. Bonds3

About [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate

[2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate (PubChem CID 23831656) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate
PubChem CID23831656
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate
SMILESCC12CCN(C(=O)COC(=O)c3cccc4nccnc34)C(C1)C(C)(C)C2
InChIInChI=1S/C21H25N3O3/c1-20(2)13-21(3)7-10-24(16(20)11-21)17(25)12-27-19(26)14-5-4-6-15-18(14)23-9-8-22-15/h4-6,8-9,16H,7,10-13H2,1-3H3
InChIKeyCCCVRBMWNZHVMJ-UHFFFAOYSA-N
XLogP3.21
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate?
The IUPAC name of [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate (CID 23831656) is [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate?
The canonical SMILES for [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate is CC12CCN(C(=O)COC(=O)c3cccc4nccnc34)C(C1)C(C)(C)C2.
What is the InChIKey of [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate?
The InChIKey is CCCVRBMWNZHVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-20(2)13-21(3)7-10-24(16(20)11-21)17(25)12-27-19(26)14-5-4-6-15-18(14)23-9-8-22-15/h4-6,8-9,16H,7,10-13H2,1-3H3.
What are the key properties of [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate?
[2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,7,7-trimethyl-2-azabicyclo[3.2.1]octan-2-yl)ethyl] quinoxaline-5-carboxylate is sourced from PubChem (CID 23831656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).