(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

C24H25N2O3+ — CID 11914554

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)[NH+]2CCC[C@H]32)cc1C
InChIInChI=1S/C24H24N2O3/c1-14-10-11-17(13-15(14)2)26-23(28)19-18-9-6-12-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18-21H,6,9,12H2,1-2H3/p+1/t18-,19+,20-,21+/m1/s1
InChIKeyZHQNWZMABXGLTE-MHTWAQMVSA-O
MW389.48 g/mol
LogP1.72
Rot. Bonds3

About (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

(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 (PubChem CID 11914554) has the molecular formula C24H25N2O3+ and a molecular weight of 389.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11914554
Molecular FormulaC24H25N2O3+
Molecular Weight389.48 g/mol
Exact Mass389.19
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)[NH+]2CCC[C@H]32)cc1C
InChIInChI=1S/C24H24N2O3/c1-14-10-11-17(13-15(14)2)26-23(28)19-18-9-6-12-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18-21H,6,9,12H2,1-2H3/p+1/t18-,19+,20-,21+/m1/s1
InChIKeyZHQNWZMABXGLTE-MHTWAQMVSA-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,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
(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
(3aS,4S,8aR,8bR)-4-benzoyl-2-(3,4-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7741029
(3aR,4S,8aR,8bS)-4-benzoyl-2-(3,4-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11914553
4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3242877
(3aS,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(3,4-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7741082
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)[NH+]2CCC[C@H]32)cc1C.
What is the InChIKey of (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?
The InChIKey is ZHQNWZMABXGLTE-MHTWAQMVSA-O. The full InChI is InChI=1S/C24H24N2O3/c1-14-10-11-17(13-15(14)2)26-23(28)19-18-9-6-12-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18-21H,6,9,12H2,1-2H3/p+1/t18-,19+,20-,21+/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 11914554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).