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

C23H26N4O3S — CID 98347908

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)n1
InChIInChI=1S/C23H26N4O3S/c1-14-13-15(2)25-23(24-14)31-17-9-7-16(8-10-17)26-20(28)11-12-27-21(29)18-5-3-4-6-19(18)22(27)30/h7-10,13,18-19H,3-6,11-12H2,1-2H3,(H,26,28)/t18-,19+
InChIKeyFXOUMHODGVXUAV-KDURUIRLSA-N
MW438.55 g/mol
LogP3.75
Rot. Bonds6

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide (PubChem CID 98347908) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
PubChem CID98347908
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)n1
InChIInChI=1S/C23H26N4O3S/c1-14-13-15(2)25-23(24-14)31-17-9-7-16(8-10-17)26-20(28)11-12-27-21(29)18-5-3-4-6-19(18)22(27)30/h7-10,13,18-19H,3-6,11-12H2,1-2H3,(H,26,28)/t18-,19+
InChIKeyFXOUMHODGVXUAV-KDURUIRLSA-N
XLogP3.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]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-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
CID 2710787
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 51187320
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 26116899
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42994963
3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
CID 42907943

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide (CID 98347908) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide is Cc1cc(C)nc(Sc2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)n1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
The InChIKey is FXOUMHODGVXUAV-KDURUIRLSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14-13-15(2)25-23(24-14)31-17-9-7-16(8-10-17)26-20(28)11-12-27-21(29)18-5-3-4-6-19(18)22(27)30/h7-10,13,18-19H,3-6,11-12H2,1-2H3,(H,26,28)/t18-,19+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide has a molecular weight of 438.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide is sourced from PubChem (CID 98347908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).