5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione

C25H25N3O3 — CID 96534422

IUPAC5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(C1CC1)C2=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C25H25N3O3/c29-23(17-6-9-21-22(10-17)25(31)28(24(21)30)20-7-8-20)27-14-18-12-26(13-19(18)15-27)11-16-4-2-1-3-5-16/h1-6,9-10,18-20H,7-8,11-15H2/t18-,19+
InChIKeyJLOXQGMEOTWIML-KDURUIRLSA-N
MW415.49 g/mol
LogP2.65
Rot. Bonds4

About 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione

5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione (PubChem CID 96534422) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione
PubChem CID96534422
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(C1CC1)C2=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C25H25N3O3/c29-23(17-6-9-21-22(10-17)25(31)28(24(21)30)20-7-8-20)27-14-18-12-26(13-19(18)15-27)11-16-4-2-1-3-5-16/h1-6,9-10,18-20H,7-8,11-15H2/t18-,19+
InChIKeyJLOXQGMEOTWIML-KDURUIRLSA-N
XLogP2.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568370
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119284
2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119538971
5-[4-(3-chloropropanoyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568363
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 14403378
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;dihydrochloride
CID 120656615
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 136581394

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione?
The IUPAC name of 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione (CID 96534422) is 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione.
What is the SMILES notation for 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione?
The canonical SMILES for 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(C1CC1)C2=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione?
The InChIKey is JLOXQGMEOTWIML-KDURUIRLSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-23(17-6-9-21-22(10-17)25(31)28(24(21)30)20-7-8-20)27-14-18-12-26(13-19(18)15-27)11-16-4-2-1-3-5-16/h1-6,9-10,18-20H,7-8,11-15H2/t18-,19+.
What are the key properties of 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione?
5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione has a molecular weight of 415.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2-cyclopropylisoindole-1,3-dione is sourced from PubChem (CID 96534422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).