4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C20H29N3O2 — CID 9430958

IUPAC4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H]1C[C@H](C)CN([C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)C1
InChIInChI=1S/C20H29N3O2/c1-13-10-14(2)12-22(11-13)15(3)18(24)23-17-9-7-6-8-16(17)21-19(25)20(23,4)5/h6-9,13-15H,10-12H2,1-5H3,(H,21,25)/t13-,14+,15-/m0/s1
InChIKeyOJHWPLFYAYWFRS-ZNMIVQPWSA-N
MW343.47 g/mol
LogP3.12
Rot. Bonds2

About 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 9430958) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID9430958
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@@H]1C[C@H](C)CN([C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)C1
InChIInChI=1S/C20H29N3O2/c1-13-10-14(2)12-22(11-13)15(3)18(24)23-17-9-7-6-8-16(17)21-19(25)20(23,4)5/h6-9,13-15H,10-12H2,1-5H3,(H,21,25)/t13-,14+,15-/m0/s1
InChIKeyOJHWPLFYAYWFRS-ZNMIVQPWSA-N
XLogP3.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9462111
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41322400
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
4-[(2S)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 124730257
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730048
3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8903306
4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 17423053
4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9275332
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953489
4-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 9430958) is 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@@H]1C[C@H](C)CN([C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)C1.
What is the InChIKey of 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is OJHWPLFYAYWFRS-ZNMIVQPWSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13-10-14(2)12-22(11-13)15(3)18(24)23-17-9-7-6-8-16(17)21-19(25)20(23,4)5/h6-9,13-15H,10-12H2,1-5H3,(H,21,25)/t13-,14+,15-/m0/s1.
What are the key properties of 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 343.47 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 9430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).