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

C23H24N2O4 — CID 91905987

IUPAC(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C23H24N2O4/c1-2-15-3-5-16(6-4-15)10-24-12-18-19(13-24)23(27)25(22(18)26)11-17-7-8-20-21(9-17)29-14-28-20/h3-9,18-19H,2,10-14H2,1H3/t18-,19+
InChIKeyMKSWRPUDGQZQDD-KDURUIRLSA-N
MW392.46 g/mol
LogP2.59
Rot. Bonds5

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

(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905987) 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-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905987
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C23H24N2O4/c1-2-15-3-5-16(6-4-15)10-24-12-18-19(13-24)23(27)25(22(18)26)11-17-7-8-20-21(9-17)29-14-28-20/h3-9,18-19H,2,10-14H2,1H3/t18-,19+
InChIKeyMKSWRPUDGQZQDD-KDURUIRLSA-N
XLogP2.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.59
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-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905987) is (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylphenyl)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-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is MKSWRPUDGQZQDD-KDURUIRLSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-15-3-5-16(6-4-15)10-24-12-18-19(13-24)23(27)25(22(18)26)11-17-7-8-20-21(9-17)29-14-28-20/h3-9,18-19H,2,10-14H2,1H3/t18-,19+.
What are the key properties of (3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 392.46 g/mol, XLogP of 2.59, 5 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-[(4-ethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).