3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one

C22H27N5O2 — CID 16573038

IUPAC3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H27N5O2/c1-22(2)21(29)24-18-8-3-4-9-19(18)27(22)20(28)16-26-13-11-25(12-14-26)15-17-7-5-6-10-23-17/h3-10H,11-16H2,1-2H3,(H,24,29)
InChIKeyZKKJEGCLHZUXSS-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.96
Rot. Bonds4

About 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one (PubChem CID 16573038) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
PubChem CID16573038
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H27N5O2/c1-22(2)21(29)24-18-8-3-4-9-19(18)27(22)20(28)16-26-13-11-25(12-14-26)15-17-7-5-6-10-23-17/h3-10H,11-16H2,1-2H3,(H,24,29)
InChIKeyZKKJEGCLHZUXSS-UHFFFAOYSA-N
XLogP1.96
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8725457
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 120776748
3,3-dimethyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 31629615
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 134055432
1'-(pyridin-2-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 97375615
4-[2-(4-acetylpiperazin-1-yl)acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 55471943
1-(2-methylprop-2-enyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134055422
3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714477
3,3-dimethyl-4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1H-quinoxalin-2-one
CID 4855135
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
4-[2-(2-ethoxyphenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7840966
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 122145878

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one (CID 16573038) is 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one?
The InChIKey is ZKKJEGCLHZUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-22(2)21(29)24-18-8-3-4-9-19(18)27(22)20(28)16-26-13-11-25(12-14-26)15-17-7-5-6-10-23-17/h3-10H,11-16H2,1-2H3,(H,24,29).
What are the key properties of 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one has a molecular weight of 393.49 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 16573038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).