3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C20H26N2O4 — CID 2710099

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-26-15-8-6-14(7-9-15)10-12-21-18(23)11-13-22-19(24)16-4-2-3-5-17(16)20(22)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,21,23)/t16-,17-/m1/s1
InChIKeyYITXPBIFRJZDBR-IAGOWNOFSA-N
MW358.44 g/mol
LogP1.92
Rot. Bonds7

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 2710099) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID2710099
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-26-15-8-6-14(7-9-15)10-12-21-18(23)11-13-22-19(24)16-4-2-3-5-17(16)20(22)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,21,23)/t16-,17-/m1/s1
InChIKeyYITXPBIFRJZDBR-IAGOWNOFSA-N
XLogP1.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide 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

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55927954
ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 169161456
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
3-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 110688954
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483290
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 27990969
N-[2-(4-methoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591044
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501372
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 2710099) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is YITXPBIFRJZDBR-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-26-15-8-6-14(7-9-15)10-12-21-18(23)11-13-22-19(24)16-4-2-3-5-17(16)20(22)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,21,23)/t16-,17-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 358.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 2710099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).