(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C21H19BrN2O4 — CID 91906010

IUPAC(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3cccc(Br)c3)C[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19BrN2O4/c22-15-3-1-2-13(6-15)8-23-10-16-17(11-23)21(26)24(20(16)25)9-14-4-5-18-19(7-14)28-12-27-18/h1-7,16-17H,8-12H2/t16-,17+
InChIKeyZAVRYQJXVDFIHA-CALCHBBNSA-N
MW443.30 g/mol
LogP2.79
Rot. Bonds4

About (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91906010) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91906010
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3cccc(Br)c3)C[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19BrN2O4/c22-15-3-1-2-13(6-15)8-23-10-16-17(11-23)21(26)24(20(16)25)9-14-4-5-18-19(7-14)28-12-27-18/h1-7,16-17H,8-12H2/t16-,17+
InChIKeyZAVRYQJXVDFIHA-CALCHBBNSA-N
XLogP2.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91906010) is (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3cccc(Br)c3)C[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is ZAVRYQJXVDFIHA-CALCHBBNSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c22-15-3-1-2-13(6-15)8-23-10-16-17(11-23)21(26)24(20(16)25)9-14-4-5-18-19(7-14)28-12-27-18/h1-7,16-17H,8-12H2/t16-,17+.
What are the key properties of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 443.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91906010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).