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

C22H26N4O3 — CID 170510306

IUPAC1-[(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
SMILESCCCC(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H26N4O3/c1-3-4-20(27)26-13-16-12-25(22(28)19-11-23-9-10-24-19)14-18(16)21(26)15-5-7-17(29-2)8-6-15/h5-11,16,18,21H,3-4,12-14H2,1-2H3/t16-,18-,21-/m0/s1
InChIKeyWFKARYWMWVQYCD-MDKPJZGXSA-N
MW394.48 g/mol
LogP2.56
Rot. Bonds5

About 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

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 (PubChem CID 170510306) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170510306
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[(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
SMILESCCCC(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H26N4O3/c1-3-4-20(27)26-13-16-12-25(22(28)19-11-23-9-10-24-19)14-18(16)21(26)15-5-7-17(29-2)8-6-15/h5-11,16,18,21H,3-4,12-14H2,1-2H3/t16-,18-,21-/m0/s1
InChIKeyWFKARYWMWVQYCD-MDKPJZGXSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
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
[(3aR,4S,6aR)-4-phenyl-2-propylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 171915856
[(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
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
N-[2-(4-methoxyphenyl)ethyl]-1-(pyrazine-2-carbonyl)azetidine-3-carboxamide
CID 90513961
(3-ethyl-4-hydroxypyrrolidin-1-yl)-pyrazin-2-ylmethanone
CID 136518326
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-[(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
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-quinoxalin-5-ylmethanone;hydrochloride
CID 171713342
[(3aR,4S,6aS)-4-phenyl-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 170506637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is WFKARYWMWVQYCD-MDKPJZGXSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-4-20(27)26-13-16-12-25(22(28)19-11-23-9-10-24-19)14-18(16)21(26)15-5-7-17(29-2)8-6-15/h5-11,16,18,21H,3-4,12-14H2,1-2H3/t16-,18-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170510306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).