3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide

C21H29N3O3 — CID 11934827

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
SMILESCN(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)/t16-,17-,18+/m0/s1
InChIKeyWEIOWKFIXCOMGF-OKZBNKHCSA-N
MW371.48 g/mol
LogP1.97
Rot. Bonds7

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide (PubChem CID 11934827) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
PubChem CID11934827
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
SMILESCN(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)/t16-,17-,18+/m0/s1
InChIKeyWEIOWKFIXCOMGF-OKZBNKHCSA-N
XLogP1.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.97
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

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
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-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 11933481
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
[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
CID 8918866
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 26178020
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27230477
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
[(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
[(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
N-[2-(dimethylamino)-2-phenylethyl]cyclohexanecarboxamide
CID 45001445

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide (CID 11934827) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide is CN(C)[C@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide?
The InChIKey is WEIOWKFIXCOMGF-OKZBNKHCSA-N. 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)/t16-,17-,18+/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide is sourced from PubChem (CID 11934827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).