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

C29H23N3O7 — CID 98360441

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

(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360441) has the molecular formula C29H23N3O7 and a molecular weight of 525.52 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360441
• Molecular Formula: C29H23N3O7
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.15
• IUPAC Name: (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C29H23N3O7/c1-37-23-15-20(22(32(35)36)16-24(23)38-2)26-25-27(39-31(26)18-11-4-3-5-12-18)29(34)30(28(25)33)21-14-8-10-17-9-6-7-13-19(17)21/h3-16,25-27H,1-2H3/t25-,26+,27-/m1/s1
• InChIKey: SMCKRAPUDIDSSG-KWXIBIRDSA-N
• XLogP: 4.82
• TPSA: 111.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	4.82
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 (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360441) is (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC.

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

The InChIKey is SMCKRAPUDIDSSG-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H23N3O7/c1-37-23-15-20(22(32(35)36)16-24(23)38-2)26-25-27(39-31(26)18-11-4-3-5-12-18)29(34)30(28(25)33)21-14-8-10-17-9-6-7-13-19(17)21/h3-16,25-27H,1-2H3/t25-,26+,27-/m1/s1.

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

(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 525.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).