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

C25H23N3O3 — CID 129422186

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

(3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 129422186) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 129422186
• Molecular Formula: C25H23N3O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.17
• IUPAC Name: (3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](c4ccncc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1
• InChI: InChI=1S/C25H23N3O3/c1-15-13-16(2)21(17(3)14-15)27-24(29)20-22(18-9-11-26-12-10-18)28(31-23(20)25(27)30)19-7-5-4-6-8-19/h4-14,20,22-23H,1-3H3/t20-,22-,23-/m1/s1
• InChIKey: JCBOXEYMRLXMJU-YMPZKCBVSA-N
• XLogP: 4.06
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 129422186) is (3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](c4ccncc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1.

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

The InChIKey is JCBOXEYMRLXMJU-YMPZKCBVSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-15-13-16(2)21(17(3)14-15)27-24(29)20-22(18-9-11-26-12-10-18)28(31-23(20)25(27)30)19-7-5-4-6-8-19/h4-14,20,22-23H,1-3H3/t20-,22-,23-/m1/s1.

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

(3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 413.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-2-phenyl-3-pyridin-4-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 129422186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).