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

C25H22N2O3 — CID 7559998

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

(3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7559998) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-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-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7559998
• Molecular Formula: C25H22N2O3
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.16
• IUPAC Name: (3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C25H22N2O3/c1-16-12-14-18(15-13-16)26-24(28)21-22(20-11-7-6-8-17(20)2)27(30-23(21)25(26)29)19-9-4-3-5-10-19/h3-15,21-23H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: NTWYOLBMNRGCRN-DNVJHFABSA-N
• XLogP: 4.35
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	4.35
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-methylphenyl)-5-(4-methylphenyl)-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-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7559998) is (3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-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-methylphenyl)-5-(4-methylphenyl)-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-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)N(c4ccccc4)O[C@H]3C2=O)cc1.

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

The InChIKey is NTWYOLBMNRGCRN-DNVJHFABSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-12-14-18(15-13-16)26-24(28)21-22(20-11-7-6-8-17(20)2)27(30-23(21)25(26)29)19-9-4-3-5-10-19/h3-15,21-23H,1-2H3/t21-,22-,23-/m1/s1.

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

(3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 398.46 g/mol, XLogP of 4.35, 3 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-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7559998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).