1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one

C22H26N2O — CID 71453412

IUPAC1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one
SMILESCN1C[C@@H]2CN(C(=O)C(Cc3ccccc3)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H26N2O/c1-23-13-19-15-24(16-20(19)14-23)22(25)21(18-10-6-3-7-11-18)12-17-8-4-2-5-9-17/h2-11,19-21H,12-16H2,1H3/t19-,20+,21?
InChIKeySPYKXMZHFPJXHE-WCRBZPEASA-N
MW334.46 g/mol
LogP3.03
Rot. Bonds4

About 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one

1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one (PubChem CID 71453412) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one
PubChem CID71453412
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one
SMILESCN1C[C@@H]2CN(C(=O)C(Cc3ccccc3)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H26N2O/c1-23-13-19-15-24(16-20(19)14-23)22(25)21(18-10-6-3-7-11-18)12-17-8-4-2-5-9-17/h2-11,19-21H,12-16H2,1H3/t19-,20+,21?
InChIKeySPYKXMZHFPJXHE-WCRBZPEASA-N
XLogP3.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one (CID 71453412) is 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one is CN1C[C@@H]2CN(C(=O)C(Cc3ccccc3)c3ccccc3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one?
The InChIKey is SPYKXMZHFPJXHE-WCRBZPEASA-N. The full InChI is InChI=1S/C22H26N2O/c1-23-13-19-15-24(16-20(19)14-23)22(25)21(18-10-6-3-7-11-18)12-17-8-4-2-5-9-17/h2-11,19-21H,12-16H2,1H3/t19-,20+,21?.
What are the key properties of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one?
1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2,3-diphenylpropan-1-one is sourced from PubChem (CID 71453412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).