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

C18H26N4O2 — CID 9250092

IUPAC3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H26N4O2/c1-13(21-11-9-20(4)10-12-21)16(23)22-15-8-6-5-7-14(15)19-17(24)18(22,2)3/h5-8,13H,9-12H2,1-4H3,(H,19,24)/t13-/m0/s1
InChIKeyPASJEKLUEYIWTR-ZDUSSCGKSA-N
MW330.43 g/mol
LogP1.39
Rot. Bonds2

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

3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one (PubChem CID 9250092) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
PubChem CID9250092
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
SMILESC[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H26N4O2/c1-13(21-11-9-20(4)10-12-21)16(23)22-15-8-6-5-7-14(15)19-17(24)18(22,2)3/h5-8,13H,9-12H2,1-4H3,(H,19,24)/t13-/m0/s1
InChIKeyPASJEKLUEYIWTR-ZDUSSCGKSA-N
XLogP1.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9430958
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
3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one
CID 40821509
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957210
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383500
4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9275332
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one (CID 9250092) is 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one is C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(C)CC1.
What is the InChIKey of 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one?
The InChIKey is PASJEKLUEYIWTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13(21-11-9-20(4)10-12-21)16(23)22-15-8-6-5-7-14(15)19-17(24)18(22,2)3/h5-8,13H,9-12H2,1-4H3,(H,19,24)/t13-/m0/s1.
What are the key properties of 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one has a molecular weight of 330.43 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 9250092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).