2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione

C22H25N2O4+ — CID 8834917

IUPAC2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H]2CCC[NH+]2CCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C22H24N2O4/c1-27-15-9-10-18(20(14-15)28-2)19-8-5-11-23(19)12-13-24-21(25)16-6-3-4-7-17(16)22(24)26/h3-4,6-7,9-10,14,19H,5,8,11-13H2,1-2H3/p+1/t19-/m0/s1
InChIKeyXIISXSOWMFMPRU-IBGZPJMESA-O
MW381.45 g/mol
LogP1.72
Rot. Bonds6

About 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione

2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 8834917) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
PubChem CID8834917
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H]2CCC[NH+]2CCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C22H24N2O4/c1-27-15-9-10-18(20(14-15)28-2)19-8-5-11-23(19)12-13-24-21(25)16-6-3-4-7-17(16)22(24)26/h3-4,6-7,9-10,14,19H,5,8,11-13H2,1-2H3/p+1/t19-/m0/s1
InChIKeyXIISXSOWMFMPRU-IBGZPJMESA-O
XLogP1.72
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.72
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

2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67551931
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
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
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
4-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8854456
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8857198
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione (CID 8834917) is 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione is COc1ccc([C@@H]2CCC[NH+]2CCN2C(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is XIISXSOWMFMPRU-IBGZPJMESA-O. The full InChI is InChI=1S/C22H24N2O4/c1-27-15-9-10-18(20(14-15)28-2)19-8-5-11-23(19)12-13-24-21(25)16-6-3-4-7-17(16)22(24)26/h3-4,6-7,9-10,14,19H,5,8,11-13H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 381.45 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8834917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).