(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

C24H24N2O3 — CID 11914423

IUPAC(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
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CCCN2[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/t18-,19-,20+,21-/m0/s1
InChIKeyRXFYHRRDRDQGTJ-BURNTYAHSA-N
MW388.47 g/mol
LogP3.14
Rot. Bonds3

About (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

(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 (PubChem CID 11914423) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11914423
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(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
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CCCN2[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/t18-,19-,20+,21-/m0/s1
InChIKeyRXFYHRRDRDQGTJ-BURNTYAHSA-N
XLogP3.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3aR,4R,8aR,8bS)-2-(4-acetylphenyl)-4-benzoyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983508
4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4909808
(3aR,4S,8aR,8bS)-4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7631860
(3aR,4S,8aS,8bR)-4-benzoyl-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100857074
(3aS,4R,8aR,8bR)-4-benzoyl-2-(4-ethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 124774389
(3aS,4S,8aR,8bS)-2-(3-chlorophenyl)-4-(4-methylbenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7580983
(3aR,4S,8aS,8bS)-4-benzoyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100824306
(3aR,4S,8aS,8bR)-4-benzoyl-2-(3-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100882241
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99978935

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CCCN2[C@@H]3C(=O)c2ccccc2)c1.
What is the InChIKey of (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?
The InChIKey is RXFYHRRDRDQGTJ-BURNTYAHSA-N. 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/t18-,19-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11914423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).