5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H25N3O3 — CID 3118788

IUPAC5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C26H25N3O3/c1-27(2)20-15-13-19(14-16-20)23-22-24(32-29(23)21-11-7-4-8-12-21)26(31)28(25(22)30)17-18-9-5-3-6-10-18/h3-16,22-24H,17H2,1-2H3
InChIKeyPFRSABFPMWBXNL-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.80
Rot. Bonds5

About 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3118788) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3118788
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C26H25N3O3/c1-27(2)20-15-13-19(14-16-20)23-22-24(32-29(23)21-11-7-4-8-12-21)26(31)28(25(22)30)17-18-9-5-3-6-10-18/h3-16,22-24H,17H2,1-2H3
InChIKeyPFRSABFPMWBXNL-UHFFFAOYSA-N
XLogP3.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3118788) is 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(C)c1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc1.
What is the InChIKey of 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PFRSABFPMWBXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-27(2)20-15-13-19(14-16-20)23-22-24(32-29(23)21-11-7-4-8-12-21)26(31)28(25(22)30)17-18-9-5-3-6-10-18/h3-16,22-24H,17H2,1-2H3.
What are the key properties of 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 427.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3118788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).