[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone

C22H25N5O3 — CID 171907423

IUPAC[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H]3CN(Cc4nc(C)no4)C[C@@H]3[C@H]2c2ccccc2)no1
InChIInChI=1S/C22H25N5O3/c1-3-17-9-19(25-29-17)22(28)27-11-16-10-26(13-20-23-14(2)24-30-20)12-18(16)21(27)15-7-5-4-6-8-15/h4-9,16,18,21H,3,10-13H2,1-2H3/t16-,18-,21+/m0/s1
InChIKeyMFJWZHLGYANKKP-DJPFJPOOSA-N
MW407.47 g/mol
LogP2.87
Rot. Bonds5

About [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone

[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone (PubChem CID 171907423) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
PubChem CID171907423
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H]3CN(Cc4nc(C)no4)C[C@@H]3[C@H]2c2ccccc2)no1
InChIInChI=1S/C22H25N5O3/c1-3-17-9-19(25-29-17)22(28)27-11-16-10-26(13-20-23-14(2)24-30-20)12-18(16)21(27)15-7-5-4-6-8-15/h4-9,16,18,21H,3,10-13H2,1-2H3/t16-,18-,21+/m0/s1
InChIKeyMFJWZHLGYANKKP-DJPFJPOOSA-N
XLogP2.87
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid
CID 171907241
[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 171915609
N-[2-[(3aR,4S,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 171907605
1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 171907522
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171913555
1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 171908743
[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
CID 172897446
4-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 130847204
(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129446459
3-methyl-5-[[5-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,4-oxadiazole
CID 154580552
(3aR,7S,7aS)-2-[(5-methylfuran-2-yl)methyl]-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155855761

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone (CID 171907423) is [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone is CCc1cc(C(=O)N2C[C@@H]3CN(Cc4nc(C)no4)C[C@@H]3[C@H]2c2ccccc2)no1.
What is the InChIKey of [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone?
The InChIKey is MFJWZHLGYANKKP-DJPFJPOOSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-17-9-19(25-29-17)22(28)27-11-16-10-26(13-20-23-14(2)24-30-20)12-18(16)21(27)15-7-5-4-6-8-15/h4-9,16,18,21H,3,10-13H2,1-2H3/t16-,18-,21+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone?
[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 171907423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).