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

C23H24N2O4 — CID 91905986

IUPAC(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)c(C)c1
InChIInChI=1S/C23H24N2O4/c1-14-3-5-17(15(2)7-14)10-24-11-18-19(12-24)23(27)25(22(18)26)9-16-4-6-20-21(8-16)29-13-28-20/h3-8,18-19H,9-13H2,1-2H3/t18-,19+
InChIKeyNSZLBPXYULMERC-KDURUIRLSA-N
MW392.46 g/mol
LogP2.65
Rot. Bonds4

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

(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905986) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905986
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)c(C)c1
InChIInChI=1S/C23H24N2O4/c1-14-3-5-17(15(2)7-14)10-24-11-18-19(12-24)23(27)25(22(18)26)9-16-4-6-20-21(8-16)29-13-28-20/h3-8,18-19H,9-13H2,1-2H3/t18-,19+
InChIKeyNSZLBPXYULMERC-KDURUIRLSA-N
XLogP2.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905986) is (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is Cc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)c(C)c1.
What is the InChIKey of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is NSZLBPXYULMERC-KDURUIRLSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14-3-5-17(15(2)7-14)10-24-11-18-19(12-24)23(27)25(22(18)26)9-16-4-6-20-21(8-16)29-13-28-20/h3-8,18-19H,9-13H2,1-2H3/t18-,19+.
What are the key properties of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 392.46 g/mol, XLogP of 2.65, 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-[(2,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).