[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride

C24H26ClN3O2 — CID 171709621

IUPAC[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3cc(-c4ccccc4)on3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C24H25N3O2.ClH/c1-16-8-6-7-11-19(16)23-20-15-27(14-18(20)13-26(23)2)24(28)21-12-22(29-25-21)17-9-4-3-5-10-17;/h3-12,18,20,23H,13-15H2,1-2H3;1H/t18-,20+,23+;/m0./s1
InChIKeyITKPGMZZPWCLRS-GWZVDPBBSA-N
MW423.94 g/mol
LogP4.45
Rot. Bonds3

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

[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride (PubChem CID 171709621) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
PubChem CID171709621
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3cc(-c4ccccc4)on3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C24H25N3O2.ClH/c1-16-8-6-7-11-19(16)23-20-15-27(14-18(20)13-26(23)2)24(28)21-12-22(29-25-21)17-9-4-3-5-10-17;/h3-12,18,20,23H,13-15H2,1-2H3;1H/t18-,20+,23+;/m0./s1
InChIKeyITKPGMZZPWCLRS-GWZVDPBBSA-N
XLogP4.45
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethylpyrazol-3-yl)methanone;hydrochloride
CID 171708572
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxy-3-methylphenyl)methanone;hydrochloride
CID 171710007
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 171709268
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
CID 171325467
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 79410077
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanone;hydrochloride
CID 171707593
3-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,6-dimethylpyridin-2-one;hydrochloride
CID 171710221
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;hydrochloride
CID 171709329
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 171712216
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone;hydrochloride
CID 171711985
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methyl-2-pyridinyl)ethanone;dihydrochloride
CID 171330101

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride?
The IUPAC name of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride (CID 171709621) is [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride is Cc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3cc(-c4ccccc4)on3)C[C@@H]2CN1C.Cl.
What is the InChIKey of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride?
The InChIKey is ITKPGMZZPWCLRS-GWZVDPBBSA-N. The full InChI is InChI=1S/C24H25N3O2.ClH/c1-16-8-6-7-11-19(16)23-20-15-27(14-18(20)13-26(23)2)24(28)21-12-22(29-25-21)17-9-4-3-5-10-17;/h3-12,18,20,23H,13-15H2,1-2H3;1H/t18-,20+,23+;/m0./s1.
What are the key properties of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride?
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 171709621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).