(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C32H26N2O5 — CID 6581163

About (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 6581163) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 6581163
• Molecular Formula: C32H26N2O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.18
• IUPAC Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1
• InChI: InChI=1S/C32H26N2O5/c1-19-8-12-23(13-9-19)34-31(37)26-25-18-22(29(35)20-6-4-3-5-7-20)16-17-33(25)28(27(26)32(34)38)30(36)21-10-14-24(39-2)15-11-21/h3-18,25-28H,1-2H3/t25-,26+,27-,28+/m1/s1
• InChIKey: OAETZNRMJJHRAN-GCFVYEKYSA-N
• XLogP: 4.38
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 6581163) is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1.

What is the InChIKey of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is OAETZNRMJJHRAN-GCFVYEKYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-19-8-12-23(13-9-19)34-31(37)26-25-18-22(29(35)20-6-4-3-5-7-20)16-17-33(25)28(27(26)32(34)38)30(36)21-10-14-24(39-2)15-11-21/h3-18,25-28H,1-2H3/t25-,26+,27-,28+/m1/s1.

What are the key properties of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 518.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-methoxybenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 6581163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).