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

C21H23N3O4 — CID 25360535

IUPAC4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(OC)c([C@H]2CCCN2CN2C(=O)c3cccc(N)c3C2=O)c1
InChIInChI=1S/C21H23N3O4/c1-27-13-8-9-18(28-2)15(11-13)17-7-4-10-23(17)12-24-20(25)14-5-3-6-16(22)19(14)21(24)26/h3,5-6,8-9,11,17H,4,7,10,12,22H2,1-2H3/t17-/m1/s1
InChIKeyFTHOJTMONWEHHM-QGZVFWFLSA-N
MW381.43 g/mol
LogP2.68
Rot. Bonds5

About 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione

4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 25360535) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID25360535
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(OC)c([C@H]2CCCN2CN2C(=O)c3cccc(N)c3C2=O)c1
InChIInChI=1S/C21H23N3O4/c1-27-13-8-9-18(28-2)15(11-13)17-7-4-10-23(17)12-24-20(25)14-5-3-6-16(22)19(14)21(24)26/h3,5-6,8-9,11,17H,4,7,10,12,22H2,1-2H3/t17-/m1/s1
InChIKeyFTHOJTMONWEHHM-QGZVFWFLSA-N
XLogP2.68
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione
CID 9285400
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
CID 9285424
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
(5S)-5-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 26008911
N-(2,6-diethylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8832055
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-phenylphenyl)acetamide
CID 8832997
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285336
1-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-ethylindole-2,3-dione
CID 9285618
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione (CID 25360535) is 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione is COc1ccc(OC)c([C@H]2CCCN2CN2C(=O)c3cccc(N)c3C2=O)c1.
What is the InChIKey of 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is FTHOJTMONWEHHM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-13-8-9-18(28-2)15(11-13)17-7-4-10-23(17)12-24-20(25)14-5-3-6-16(22)19(14)21(24)26/h3,5-6,8-9,11,17H,4,7,10,12,22H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione?
4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 381.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 25360535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).