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

C22H25ClN4O2 — CID 171708283

IUPAC5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nc(-c5ccccc5)no4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-25-12-17-13-26(22-23-21(24-28-22)16-6-4-3-5-7-16)14-19(17)20(25)15-8-10-18(27-2)11-9-15;/h3-11,17,19-20H,12-14H2,1-2H3;1H/t17-,19+,20+;/m0./s1
InChIKeySQURCRSXNJQQOQ-OCIYDRMTSA-N
MW412.92 g/mol
LogP3.91
Rot. Bonds4

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

5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride (PubChem CID 171708283) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
PubChem CID171708283
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nc(-c5ccccc5)no4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-25-12-17-13-26(22-23-21(24-28-22)16-6-4-3-5-7-16)14-19(17)20(25)15-8-10-18(27-2)11-9-15;/h3-11,17,19-20H,12-14H2,1-2H3;1H/t17-,19+,20+;/m0./s1
InChIKeySQURCRSXNJQQOQ-OCIYDRMTSA-N
XLogP3.91
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride (CID 171708283) is 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride is COc1ccc([C@@H]2[C@@H]3CN(c4nc(-c5ccccc5)no4)C[C@@H]3CN2C)cc1.Cl.
What is the InChIKey of 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is SQURCRSXNJQQOQ-OCIYDRMTSA-N. The full InChI is InChI=1S/C22H24N4O2.ClH/c1-25-12-17-13-26(22-23-21(24-28-22)16-6-4-3-5-7-16)14-19(17)20(25)15-8-10-18(27-2)11-9-15;/h3-11,17,19-20H,12-14H2,1-2H3;1H/t17-,19+,20+;/m0./s1.
What are the key properties of 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride?
5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 171708283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).