3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide

C24H28N3O3+ — CID 9125353

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
SMILESCc1ccc([C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)[NH+]2CCCC2)cc1
InChIInChI=1S/C24H27N3O3/c1-17-8-10-18(11-9-17)21(26-13-4-5-14-26)16-25-22(28)12-15-27-23(29)19-6-2-3-7-20(19)24(27)30/h2-3,6-11,21H,4-5,12-16H2,1H3,(H,25,28)/p+1/t21-/m1/s1
InChIKeyXOPVALWKPLEDAT-OAQYLSRUSA-O
MW406.51 g/mol
LogP1.52
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide (PubChem CID 9125353) has the molecular formula C24H28N3O3+ and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
PubChem CID9125353
Molecular FormulaC24H28N3O3+
Molecular Weight406.51 g/mol
Exact Mass406.21
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
SMILESCc1ccc([C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)[NH+]2CCCC2)cc1
InChIInChI=1S/C24H27N3O3/c1-17-8-10-18(11-9-17)21(26-13-4-5-14-26)16-25-22(28)12-15-27-23(29)19-6-2-3-7-20(19)24(27)30/h2-3,6-11,21H,4-5,12-16H2,1H3,(H,25,28)/p+1/t21-/m1/s1
InChIKeyXOPVALWKPLEDAT-OAQYLSRUSA-O
XLogP1.52
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]propanamide
CID 8798719
2-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 8798907
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 22694279
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 8798720
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27230477
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 55329042
2-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9125179
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
CID 8854781
N-(2-hydroxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 78855951
2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252720

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide (CID 9125353) is 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide is Cc1ccc([C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)[NH+]2CCCC2)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide?
The InChIKey is XOPVALWKPLEDAT-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H27N3O3/c1-17-8-10-18(11-9-17)21(26-13-4-5-14-26)16-25-22(28)12-15-27-23(29)19-6-2-3-7-20(19)24(27)30/h2-3,6-11,21H,4-5,12-16H2,1H3,(H,25,28)/p+1/t21-/m1/s1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide has a molecular weight of 406.51 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide is sourced from PubChem (CID 9125353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).