(3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C31H22ClN3O7 — CID 98493893

About (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 98493893) has the molecular formula C31H22ClN3O7 and a molecular weight of 583.98 g/mol. Its IUPAC name is (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 98493893
• Molecular Formula: C31H22ClN3O7
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.11
• IUPAC Name: (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C(C(=O)c3ccccc3)C=CN1[C@@H]2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H22ClN3O7/c1-42-24-12-11-21(35(40)41)16-22(24)34-30(38)25-23-15-19(28(36)17-5-3-2-4-6-17)13-14-33(23)27(26(25)31(34)39)29(37)18-7-9-20(32)10-8-18/h2-16,23,25-27H,1H3/t23-,25+,26+,27-/m0/s1
• InChIKey: RZCRIPGWOLRUCK-CRJMXQGDSA-N
• XLogP: 4.63
• TPSA: 127.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 98493893) is (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C(C(=O)c3ccccc3)C=CN1[C@@H]2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is RZCRIPGWOLRUCK-CRJMXQGDSA-N. The full InChI is InChI=1S/C31H22ClN3O7/c1-42-24-12-11-21(35(40)41)16-22(24)34-30(38)25-23-15-19(28(36)17-5-3-2-4-6-17)13-14-33(23)27(26(25)31(34)39)29(37)18-7-9-20(32)10-8-18/h2-16,23,25-27H,1H3/t23-,25+,26+,27-/m0/s1.

What are the key properties of (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

(3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 583.98 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 98493893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).