1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

C21H30N2O4S — CID 170502550

IUPAC1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCCSCC(=O)N1C[C@H]2CN(C(=O)CCOC)[C@@H](c3ccc(OC)cc3)[C@H]2C1
InChIInChI=1S/C21H30N2O4S/c1-4-28-14-20(25)22-11-16-12-23(19(24)9-10-26-2)21(18(16)13-22)15-5-7-17(27-3)8-6-15/h5-8,16,18,21H,4,9-14H2,1-3H3/t16-,18-,21-/m0/s1
InChIKeyWDEGTSDGKYDYQV-MDKPJZGXSA-N
MW406.55 g/mol
LogP2.44
Rot. Bonds8

About 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (PubChem CID 170502550) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
PubChem CID170502550
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCCSCC(=O)N1C[C@H]2CN(C(=O)CCOC)[C@@H](c3ccc(OC)cc3)[C@H]2C1
InChIInChI=1S/C21H30N2O4S/c1-4-28-14-20(25)22-11-16-12-23(19(24)9-10-26-2)21(18(16)13-22)15-5-7-17(27-3)8-6-15/h5-8,16,18,21H,4,9-14H2,1-3H3/t16-,18-,21-/m0/s1
InChIKeyWDEGTSDGKYDYQV-MDKPJZGXSA-N
XLogP2.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one 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

1-[(3aR,4R,6aS)-2-(furan-3-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pentan-1-one
CID 170504369
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171914960
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170510306
3-[3-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one;hydrochloride
CID 171709389
1-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one;dihydrochloride
CID 171325236
1-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713411
1-[4-acetyl-2-(4-methoxyphenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 110109426
1-[(3aR,4S,6aS)-2-(3-methoxypropanoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-methylpentan-1-one
CID 170504238
[(3aR,4R,6aS)-2-(2-methoxyethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrimidin-5-yl)methanone
CID 171907093
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenoxypropan-1-one;hydrochloride
CID 171707746
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170512103
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (CID 170502550) is 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is CCSCC(=O)N1C[C@H]2CN(C(=O)CCOC)[C@@H](c3ccc(OC)cc3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The InChIKey is WDEGTSDGKYDYQV-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-4-28-14-20(25)22-11-16-12-23(19(24)9-10-26-2)21(18(16)13-22)15-5-7-17(27-3)8-6-15/h5-8,16,18,21H,4,9-14H2,1-3H3/t16-,18-,21-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one has a molecular weight of 406.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 170502550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).