2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione

C21H23N2O4+ — CID 9285221

IUPAC2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H22N2O4/c1-26-14-9-10-19(27-2)17(12-14)18-8-5-11-22(18)13-23-20(24)15-6-3-4-7-16(15)21(23)25/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3/p+1/t18-/m1/s1
InChIKeyYOOHXIIPHBIGCL-GOSISDBHSA-O
MW367.43 g/mol
LogP1.68
Rot. Bonds5

About 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione

2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione (PubChem CID 9285221) has the molecular formula C21H23N2O4+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
PubChem CID9285221
Molecular FormulaC21H23N2O4+
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Name2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H22N2O4/c1-26-14-9-10-19(27-2)17(12-14)18-8-5-11-22(18)13-23-20(24)15-6-3-4-7-16(15)21(23)25/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3/p+1/t18-/m1/s1
InChIKeyYOOHXIIPHBIGCL-GOSISDBHSA-O
XLogP1.68
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11944302
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285479
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione (CID 9285221) is 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione is COc1ccc(OC)c([C@H]2CCC[NH+]2CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is YOOHXIIPHBIGCL-GOSISDBHSA-O. The full InChI is InChI=1S/C21H22N2O4/c1-26-14-9-10-19(27-2)17(12-14)18-8-5-11-22(18)13-23-20(24)15-6-3-4-7-16(15)21(23)25/h3-4,6-7,9-10,12,18H,5,8,11,13H2,1-2H3/p+1/t18-/m1/s1.
What are the key properties of 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione?
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 367.43 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 9285221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).