(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H17NO3 — CID 692901

IUPAC(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1
InChIInChI=1S/C17H17NO3/c1-10-3-8-14-15(9-10)17(21)18(16(14)20)13-6-4-12(5-7-13)11(2)19/h3-7,14-15H,8-9H2,1-2H3/t14-,15-/m0/s1
InChIKeyHIPHKWLUHPTARW-GJZGRUSLSA-N
MW283.33 g/mol
LogP2.73
Rot. Bonds2

About (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 692901) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID692901
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1
InChIInChI=1S/C17H17NO3/c1-10-3-8-14-15(9-10)17(21)18(16(14)20)13-6-4-12(5-7-13)11(2)19/h3-7,14-15H,8-9H2,1-2H3/t14-,15-/m0/s1
InChIKeyHIPHKWLUHPTARW-GJZGRUSLSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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

2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
CID 1217357
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2732200
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27905025
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
(3aS,7aR)-2-(3,4-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6991136
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoate
CID 7405644
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 7270541

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 692901) is (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(=O)c1ccc(N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HIPHKWLUHPTARW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-3-8-14-15(9-10)17(21)18(16(14)20)13-6-4-12(5-7-13)11(2)19/h3-7,14-15H,8-9H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 692901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).