3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one

C18H26N3O2+ — CID 8583106

IUPAC3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
SMILESC[C@H]1CCCC[NH+]1CC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H25N3O2/c1-13-8-6-7-11-20(13)12-16(22)21-15-10-5-4-9-14(15)19-17(23)18(21,2)3/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyXNOUURWFZKUXCU-ZDUSSCGKSA-O
MW316.42 g/mol
LogP1.21
Rot. Bonds2

About 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one (PubChem CID 8583106) has the molecular formula C18H26N3O2+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
PubChem CID8583106
Molecular FormulaC18H26N3O2+
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
SMILESC[C@H]1CCCC[NH+]1CC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H25N3O2/c1-13-8-6-7-11-20(13)12-16(22)21-15-10-5-4-9-14(15)19-17(23)18(21,2)3/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyXNOUURWFZKUXCU-ZDUSSCGKSA-O
XLogP1.21
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8903305
4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8899146
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8902382
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 2474950
4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 40881392
methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758347
3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8903306
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751562
N-cyclopropyl-2-[[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-methylamino]acetamide
CID 9053493
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
(3aR,7aS)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952230

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one (CID 8583106) is 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one is C[C@H]1CCCC[NH+]1CC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
The InChIKey is XNOUURWFZKUXCU-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H25N3O2/c1-13-8-6-7-11-20(13)12-16(22)21-15-10-5-4-9-14(15)19-17(23)18(21,2)3/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,19,23)/p+1/t13-/m0/s1.
What are the key properties of 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one has a molecular weight of 316.42 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 8583106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).