[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium

C21H30N3O3+ — CID 8918866

IUPAC[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-23(2)18(15-8-4-3-5-9-15)14-22-19(25)12-13-24-20(26)16-10-6-7-11-17(16)21(24)27/h3-5,8-9,16-18H,6-7,10-14H2,1-2H3,(H,22,25)/p+1/t16-,17+,18-/m0/s1
InChIKeyWEIOWKFIXCOMGF-KSZLIROESA-O
MW372.49 g/mol
LogP0.55
Rot. Bonds7

About [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium

[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium (PubChem CID 8918866) has the molecular formula C21H30N3O3+ and a molecular weight of 372.49 g/mol. Its IUPAC name is [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
PubChem CID8918866
Molecular FormulaC21H30N3O3+
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-23(2)18(15-8-4-3-5-9-15)14-22-19(25)12-13-24-20(26)16-10-6-7-11-17(16)21(24)27/h3-5,8-9,16-18H,6-7,10-14H2,1-2H3,(H,22,25)/p+1/t16-,17+,18-/m0/s1
InChIKeyWEIOWKFIXCOMGF-KSZLIROESA-O
XLogP0.55
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.55
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

[(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
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
[(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-[(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
[(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,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 11933483
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 11933481
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 24597399
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide
CID 8928284
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]propanamide
CID 11934924

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium (CID 8918866) is [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1.
What is the InChIKey of [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium?
The InChIKey is WEIOWKFIXCOMGF-KSZLIROESA-O. The full InChI is InChI=1S/C21H29N3O3/c1-23(2)18(15-8-4-3-5-9-15)14-22-19(25)12-13-24-20(26)16-10-6-7-11-17(16)21(24)27/h3-5,8-9,16-18H,6-7,10-14H2,1-2H3,(H,22,25)/p+1/t16-,17+,18-/m0/s1.
What are the key properties of [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium?
[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium has a molecular weight of 372.49 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8918866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).