4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C22H26N3O4+ — CID 8854456

IUPAC4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)N2CC(=O)Nc3ccccc32)c(OC)c1
InChIInChI=1S/C22H25N3O4/c1-28-15-9-10-16(20(12-15)29-2)18-8-5-11-24(18)14-22(27)25-13-21(26)23-17-6-3-4-7-19(17)25/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3,(H,23,26)/p+1/t18-/m0/s1
InChIKeyCHEPDGIJFYULTF-SFHVURJKSA-O
MW396.47 g/mol
LogP1.41
Rot. Bonds5

About 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8854456) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8854456
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC Name4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=O)N2CC(=O)Nc3ccccc32)c(OC)c1
InChIInChI=1S/C22H25N3O4/c1-28-15-9-10-16(20(12-15)29-2)18-8-5-11-24(18)14-22(27)25-13-21(26)23-17-6-3-4-7-19(17)25/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3,(H,23,26)/p+1/t18-/m0/s1
InChIKeyCHEPDGIJFYULTF-SFHVURJKSA-O
XLogP1.41
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 11934382
4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440101
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8856433
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethoxybenzoate
CID 7561082
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
4-(2,5-dimethoxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16864034
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 8854456) is 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is COc1ccc([C@@H]2CCC[NH+]2CC(=O)N2CC(=O)Nc3ccccc32)c(OC)c1.
What is the InChIKey of 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is CHEPDGIJFYULTF-SFHVURJKSA-O. The full InChI is InChI=1S/C22H25N3O4/c1-28-15-9-10-16(20(12-15)29-2)18-8-5-11-24(18)14-22(27)25-13-21(26)23-17-6-3-4-7-19(17)25/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3,(H,23,26)/p+1/t18-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 396.47 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8854456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).