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

C23H28N3O4+ — CID 11934382

IUPAC4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc([C@H]2CCC[NH+]2[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c(OC)c1
InChIInChI=1S/C23H27N3O4/c1-15(23(28)26-14-22(27)24-18-7-4-5-8-20(18)26)25-12-6-9-19(25)17-11-10-16(29-2)13-21(17)30-3/h4-5,7-8,10-11,13,15,19H,6,9,12,14H2,1-3H3,(H,24,27)/p+1/t15-,19+/m0/s1
InChIKeyMOTKCQSZQJCKCF-HNAYVOBHSA-O
MW410.49 g/mol
LogP1.80
Rot. Bonds5

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

4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 11934382) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID11934382
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc([C@H]2CCC[NH+]2[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c(OC)c1
InChIInChI=1S/C23H27N3O4/c1-15(23(28)26-14-22(27)24-18-7-4-5-8-20(18)26)25-12-6-9-19(25)17-11-10-16(29-2)13-21(17)30-3/h4-5,7-8,10-11,13,15,19H,6,9,12,14H2,1-3H3,(H,24,27)/p+1/t15-,19+/m0/s1
InChIKeyMOTKCQSZQJCKCF-HNAYVOBHSA-O
XLogP1.80
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8854456
4-[(2S)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8845745
4-(2,5-dimethoxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16864034
4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 11931935
(2R)-N-(4-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934290
4-[(2S)-2-(4-methoxy-2-nitrophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8886531
(2S)-N-(4-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934292
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate
CID 8772961
4-[(2R)-2-[(3-methoxyphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8789013
(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 8856325
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 11934382) is 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is COc1ccc([C@H]2CCC[NH+]2[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c(OC)c1.
What is the InChIKey of 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is MOTKCQSZQJCKCF-HNAYVOBHSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-15(23(28)26-14-22(27)24-18-7-4-5-8-20(18)26)25-12-6-9-19(25)17-11-10-16(29-2)13-21(17)30-3/h4-5,7-8,10-11,13,15,19H,6,9,12,14H2,1-3H3,(H,24,27)/p+1/t15-,19+/m0/s1.
What are the key properties of 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 410.49 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 11934382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).