5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C23H23BrN2O4 — CID 18705056

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN1C(c2ccc(Br)cc2)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C2C1(C)C
InChIInChI=1S/C23H23BrN2O4/c1-23(2)19-18(20(25(23)3)14-5-7-15(24)8-6-14)21(27)26(22(19)28)11-13-4-9-16-17(10-13)30-12-29-16/h4-10,18-20H,11-12H2,1-3H3
InChIKeyUOIOXLZZIBJTJE-UHFFFAOYSA-N
MW471.35 g/mol
LogP3.74
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 18705056) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID18705056
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN1C(c2ccc(Br)cc2)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C2C1(C)C
InChIInChI=1S/C23H23BrN2O4/c1-23(2)19-18(20(25(23)3)14-5-7-15(24)8-6-14)21(27)26(22(19)28)11-13-4-9-16-17(10-13)30-12-29-16/h4-10,18-20H,11-12H2,1-3H3
InChIKeyUOIOXLZZIBJTJE-UHFFFAOYSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 18705056) is 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is CN1C(c2ccc(Br)cc2)C2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C2C1(C)C.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is UOIOXLZZIBJTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-23(2)19-18(20(25(23)3)14-5-7-15(24)8-6-14)21(27)26(22(19)28)11-13-4-9-16-17(10-13)30-12-29-16/h4-10,18-20H,11-12H2,1-3H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 471.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-2,3,3-trimethyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 18705056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).