3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide

C22H28N2O3 — CID 99941505

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C22H28N2O3/c1-15(2)14-19(16-8-4-3-5-9-16)23-20(25)12-13-24-21(26)17-10-6-7-11-18(17)22(24)27/h3-9,15,17-19H,10-14H2,1-2H3,(H,23,25)/t17-,18+,19-/m1/s1
InChIKeyPGFWZVZRTKQJGM-CEXWTWQISA-N
MW368.48 g/mol
LogP3.23
Rot. Bonds7

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide (PubChem CID 99941505) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
PubChem CID99941505
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C22H28N2O3/c1-15(2)14-19(16-8-4-3-5-9-16)23-20(25)12-13-24-21(26)17-10-6-7-11-18(17)22(24)27/h3-9,15,17-19H,10-14H2,1-2H3,(H,23,25)/t17-,18+,19-/m1/s1
InChIKeyPGFWZVZRTKQJGM-CEXWTWQISA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
CID 133249974
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 8500657
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 51525831
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
4-hydroxy-N-(3-methyl-1-phenylbutyl)pentanamide
CID 79201139
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 94623508
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132655559
N-[(1S)-3-methyl-1-phenylbutyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 8569401
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide (CID 99941505) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide is CC(C)C[C@@H](NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
The InChIKey is PGFWZVZRTKQJGM-CEXWTWQISA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)14-19(16-8-4-3-5-9-16)23-20(25)12-13-24-21(26)17-10-6-7-11-18(17)22(24)27/h3-9,15,17-19H,10-14H2,1-2H3,(H,23,25)/t17-,18+,19-/m1/s1.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide has a molecular weight of 368.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide is sourced from PubChem (CID 99941505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).