[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium

C23H34N3O3+ — CID 11933492

IUPAC[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)[NH+](C)C)cc1
InChIInChI=1S/C23H33N3O3/c1-4-16-9-11-17(12-10-16)20(25(2)3)15-24-21(27)13-14-26-22(28)18-7-5-6-8-19(18)23(26)29/h9-12,18-20H,4-8,13-15H2,1-3H3,(H,24,27)/p+1/t18-,19-,20+/m0/s1
InChIKeyIFMATSQASQRFHR-SLFFLAALSA-O
MW400.54 g/mol
LogP1.12
Rot. Bonds8

About [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium

[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium (PubChem CID 11933492) has the molecular formula C23H34N3O3+ and a molecular weight of 400.54 g/mol. Its IUPAC name is [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
PubChem CID11933492
Molecular FormulaC23H34N3O3+
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC Name[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)[NH+](C)C)cc1
InChIInChI=1S/C23H33N3O3/c1-4-16-9-11-17(12-10-16)20(25(2)3)15-24-21(27)13-14-26-22(28)18-7-5-6-8-19(18)23(26)29/h9-12,18-20H,4-8,13-15H2,1-3H3,(H,24,27)/p+1/t18-,19-,20+/m0/s1
InChIKeyIFMATSQASQRFHR-SLFFLAALSA-O
XLogP1.12
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
CID 8918866
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 11928742
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 11934827
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 8916242
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
[(1S)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2532602
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46456841
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium (CID 11933492) is [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium is CCc1ccc([C@@H](CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The InChIKey is IFMATSQASQRFHR-SLFFLAALSA-O. The full InChI is InChI=1S/C23H33N3O3/c1-4-16-9-11-17(12-10-16)20(25(2)3)15-24-21(27)13-14-26-22(28)18-7-5-6-8-19(18)23(26)29/h9-12,18-20H,4-8,13-15H2,1-3H3,(H,24,27)/p+1/t18-,19-,20+/m0/s1.
What are the key properties of [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium has a molecular weight of 400.54 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 11933492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).