5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C21H26N2O — CID 121205281

IUPAC5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(C2C3CN(C)CC3CN2Cc2ccccc2)cc1
InChIInChI=1S/C21H26N2O/c1-22-13-18-14-23(12-16-6-4-3-5-7-16)21(20(18)15-22)17-8-10-19(24-2)11-9-17/h3-11,18,20-21H,12-15H2,1-2H3
InChIKeyNGGDENQKQQBPEO-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.43
Rot. Bonds4

About 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 121205281) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID121205281
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(C2C3CN(C)CC3CN2Cc2ccccc2)cc1
InChIInChI=1S/C21H26N2O/c1-22-13-18-14-23(12-16-6-4-3-5-7-16)21(20(18)15-22)17-8-10-19(24-2)11-9-17/h3-11,18,20-21H,12-15H2,1-2H3
InChIKeyNGGDENQKQQBPEO-UHFFFAOYSA-N
XLogP3.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 121205281) is 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1ccc(C2C3CN(C)CC3CN2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NGGDENQKQQBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-22-13-18-14-23(12-16-6-4-3-5-7-16)21(20(18)15-22)17-8-10-19(24-2)11-9-17/h3-11,18,20-21H,12-15H2,1-2H3.
What are the key properties of 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 322.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 121205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).