[4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate

C30H26N4O6 — CID 98361120

About [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate

[4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate (PubChem CID 98361120) has the molecular formula C30H26N4O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate
• PubChem CID: 98361120
• Molecular Formula: C30H26N4O6
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.19
• IUPAC Name: [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate
• SMILES: COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1cc(C)nn1C
• InChI: InChI=1S/C30H26N4O6/c1-18-16-22(32(2)31-18)30(37)39-23-15-14-19(17-24(23)38-3)26-25-27(40-34(26)21-12-8-5-9-13-21)29(36)33(28(25)35)20-10-6-4-7-11-20/h4-17,25-27H,1-3H3/t25-,26-,27-/m1/s1
• InChIKey: GDRJJHSRUREXAI-ZONZVBGPSA-N
• XLogP: 4.01
• TPSA: 103.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate?

The IUPAC name of [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate (CID 98361120) is [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate.

What is the SMILES notation for [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate?

The canonical SMILES for [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate is COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1cc(C)nn1C.

What is the InChIKey of [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate?

The InChIKey is GDRJJHSRUREXAI-ZONZVBGPSA-N. The full InChI is InChI=1S/C30H26N4O6/c1-18-16-22(32(2)31-18)30(37)39-23-15-14-19(17-24(23)38-3)26-25-27(40-34(26)21-12-8-5-9-13-21)29(36)33(28(25)35)20-10-6-4-7-11-20/h4-17,25-27H,1-3H3/t25-,26-,27-/m1/s1.

What are the key properties of [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate?

[4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aR,6aR)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 98361120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).