(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione

C24H25N2O3+ — CID 11914424

IUPAC(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[NH+]2[C@@H]3C(=O)c2ccccc2)c1
InChIInChI=1S/C24H24N2O3/c1-14-11-15(2)13-17(12-14)26-23(28)19-18-9-6-10-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,11-13,18-21H,6,9-10H2,1-2H3/p+1/t18-,19-,20-,21+/m1/s1
InChIKeyRXFYHRRDRDQGTJ-NCYKPQTJSA-O
MW389.48 g/mol
LogP1.72
Rot. Bonds3

About (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione

(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione (PubChem CID 11914424) has the molecular formula C24H25N2O3+ and a molecular weight of 389.48 g/mol. Its IUPAC name is (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
PubChem CID11914424
Molecular FormulaC24H25N2O3+
Molecular Weight389.48 g/mol
Exact Mass389.19
IUPAC Name(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[NH+]2[C@@H]3C(=O)c2ccccc2)c1
InChIInChI=1S/C24H24N2O3/c1-14-11-15(2)13-17(12-14)26-23(28)19-18-9-6-10-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,11-13,18-21H,6,9-10H2,1-2H3/p+1/t18-,19-,20-,21+/m1/s1
InChIKeyRXFYHRRDRDQGTJ-NCYKPQTJSA-O
XLogP1.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,8aR,8bR)-4-benzoyl-2-(3,4-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 11914554
(3aR,4S,8aS,8bS)-4-benzoyl-2-(4-chlorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 7460539
(3aR,4S,8aR,8bS)-4-benzoyl-2-(3-fluorophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 7494328
(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-phenyl-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 11907864
(3aS,4R,8aR,8bS)-2-(3-chlorophenyl)-4-(4-methylbenzoyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 7580985
(3aR,4S,8aR,8bR)-4-benzoyl-2-(2-methoxy-5-nitrophenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 6579337
(3aR,4S,8aS,8bR)-4-benzoyl-2-(3,5-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11914423
(15S,19S)-17-(3,5-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1329558
(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18555085
2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(3,5-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 124794263
(1S,2S,6R,7R)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 812183

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
The IUPAC name of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione (CID 11914424) is (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione.
What is the SMILES notation for (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
The canonical SMILES for (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[NH+]2[C@@H]3C(=O)c2ccccc2)c1.
What is the InChIKey of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
The InChIKey is RXFYHRRDRDQGTJ-NCYKPQTJSA-O. The full InChI is InChI=1S/C24H24N2O3/c1-14-11-15(2)13-17(12-14)26-23(28)19-18-9-6-10-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,11-13,18-21H,6,9-10H2,1-2H3/p+1/t18-,19-,20-,21+/m1/s1.
What are the key properties of (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione?
(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione has a molecular weight of 389.48 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR,8bS)-4-benzoyl-2-(3,5-dimethylphenyl)-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione is sourced from PubChem (CID 11914424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).