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

C18H26N3O2+ — CID 8903305

IUPAC3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
SMILESC[C@@H]1CCC[NH+](CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1
InChIInChI=1S/C18H25N3O2/c1-13-7-6-10-20(11-13)12-16(22)21-15-9-5-4-8-14(15)19-17(23)18(21,2)3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,23)/p+1/t13-/m1/s1
InChIKeyJYTBULVITDNXCS-CYBMUJFWSA-O
MW316.42 g/mol
LogP1.07
Rot. Bonds2

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

3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one (PubChem CID 8903305) has the molecular formula C18H26N3O2+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
PubChem CID8903305
Molecular FormulaC18H26N3O2+
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
SMILESC[C@@H]1CCC[NH+](CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1
InChIInChI=1S/C18H25N3O2/c1-13-7-6-10-20(11-13)12-16(22)21-15-9-5-4-8-14(15)19-17(23)18(21,2)3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,23)/p+1/t13-/m1/s1
InChIKeyJYTBULVITDNXCS-CYBMUJFWSA-O
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8899146
3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8583106
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8902382
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] 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
cyclopropyl-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8978196
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751562
(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
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
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 120776748
3,3-dimethyl-4-[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8974382

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one (CID 8903305) is 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one is C[C@@H]1CCC[NH+](CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1.
What is the InChIKey of 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
The InChIKey is JYTBULVITDNXCS-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H25N3O2/c1-13-7-6-10-20(11-13)12-16(22)21-15-9-5-4-8-14(15)19-17(23)18(21,2)3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,19,23)/p+1/t13-/m1/s1.
What are the key properties of 3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one has a molecular weight of 316.42 g/mol, XLogP of 1.07, 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-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 8903305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).