[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C23H28N2O5 — CID 2997558

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H28N2O5/c1-21(2)19(27)24-16-5-3-4-6-17(16)25(21)18(26)12-30-20(28)22-8-14-7-15(9-22)11-23(29,10-14)13-22/h3-6,14-15,29H,7-13H2,1-2H3,(H,24,27)
InChIKeyDFQMWXJQYIWJNZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.62
Rot. Bonds3

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 2997558) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID2997558
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H28N2O5/c1-21(2)19(27)24-16-5-3-4-6-17(16)25(21)18(26)12-30-20(28)22-8-14-7-15(9-22)11-23(29,10-14)13-22/h3-6,14-15,29H,7-13H2,1-2H3,(H,24,27)
InChIKeyDFQMWXJQYIWJNZ-UHFFFAOYSA-N
XLogP2.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 2997558) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is DFQMWXJQYIWJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-21(2)19(27)24-16-5-3-4-6-17(16)25(21)18(26)12-30-20(28)22-8-14-7-15(9-22)11-23(29,10-14)13-22/h3-6,14-15,29H,7-13H2,1-2H3,(H,24,27).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 2997558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).