(3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H19N3O5 — CID 124773934

About (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124773934) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124773934
• Molecular Formula: C27H19N3O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.13
• IUPAC Name: (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C27H19N3O5/c31-26-23-24(18-9-2-1-3-10-18)29(19-12-7-13-20(16-19)30(33)34)35-25(23)27(32)28(26)22-15-6-11-17-8-4-5-14-21(17)22/h1-16,23-25H/t23-,24-,25-/m1/s1
• InChIKey: RYZYEFDVPIMKHC-UBFVSLLYSA-N
• XLogP: 4.80
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124773934) is (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1cccc2ccccc12.

What is the InChIKey of (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is RYZYEFDVPIMKHC-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H19N3O5/c31-26-23-24(18-9-2-1-3-10-18)29(19-12-7-13-20(16-19)30(33)34)35-25(23)27(32)28(26)22-15-6-11-17-8-4-5-14-21(17)22/h1-16,23-25H/t23-,24-,25-/m1/s1.

What are the key properties of (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 465.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124773934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).