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

C30H20BrN3O6 — CID 100890176

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

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 100890176) has the molecular formula C30H20BrN3O6 and a molecular weight of 598.41 g/mol. Its IUPAC name is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 100890176
• Molecular Formula: C30H20BrN3O6
• Molecular Weight: 598.41 g/mol
• Exact Mass: 597.05
• IUPAC Name: (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1
• InChI: InChI=1S/C30H20BrN3O6/c31-20-8-6-18(7-9-20)28(36)26-25-24(29(37)33(30(25)38)21-10-12-22(13-11-21)34(39)40)23-16-19(14-15-32(23)26)27(35)17-4-2-1-3-5-17/h1-16,23-26H/t23-,24+,25-,26+/m1/s1
• InChIKey: UNYRSYNWGCAYEB-ZJSPYRCASA-N
• XLogP: 4.74
• TPSA: 117.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.41
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 100890176) is (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-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-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1.

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

The InChIKey is UNYRSYNWGCAYEB-ZJSPYRCASA-N. The full InChI is InChI=1S/C30H20BrN3O6/c31-20-8-6-18(7-9-20)28(36)26-25-24(29(37)33(30(25)38)21-10-12-22(13-11-21)34(39)40)23-16-19(14-15-32(23)26)27(35)17-4-2-1-3-5-17/h1-16,23-26H/t23-,24+,25-,26+/m1/s1.

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

(3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 598.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9aR,9bR)-8-benzoyl-4-(4-bromobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 100890176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).