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

C25H24N2O3 — CID 98353859

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

(3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98353859) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98353859
• Molecular Formula: C25H24N2O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.18
• IUPAC Name: (3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CC(C)C[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2ON1c1ccccc1
• InChI: InChI=1S/C25H24N2O3/c1-16(2)15-21-22-23(30-27(21)18-11-4-3-5-12-18)25(29)26(24(22)28)20-14-8-10-17-9-6-7-13-19(17)20/h3-14,16,21-23H,15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: VWOCTRMVELYDAU-YTFSRNRJSA-N
• XLogP: 4.56
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98353859) is (3S,3aR,6aR)-3-(2-methylpropyl)-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 (3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(C)C[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2ON1c1ccccc1.

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

The InChIKey is VWOCTRMVELYDAU-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-16(2)15-21-22-23(30-27(21)18-11-4-3-5-12-18)25(29)26(24(22)28)20-14-8-10-17-9-6-7-13-19(17)20/h3-14,16,21-23H,15H2,1-2H3/t21-,22+,23+/m0/s1.

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

(3S,3aR,6aR)-3-(2-methylpropyl)-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 400.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(2-methylpropyl)-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 98353859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).