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

C29H24N4O6 — CID 98171700

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

[4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate (PubChem CID 98171700) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is [4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate
• PubChem CID: 98171700
• Molecular Formula: C29H24N4O6
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.17
• IUPAC Name: [4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate
• SMILES: COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C
• InChI: InChI=1S/C29H24N4O6/c1-31-21(15-16-30-31)29(36)38-22-14-13-18(17-23(22)37-2)25-24-26(39-33(25)20-11-7-4-8-12-20)28(35)32(27(24)34)19-9-5-3-6-10-19/h3-17,24-26H,1-2H3/t24-,25+,26+/m1/s1
• InChIKey: OQJYFRXZUDHKGP-ZNZIZOMTSA-N
• XLogP: 3.70
• TPSA: 103.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.70
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-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate?

The IUPAC name of [4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate (CID 98171700) is [4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate.

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

The canonical SMILES for [4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate is COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C.

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

The InChIKey is OQJYFRXZUDHKGP-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H24N4O6/c1-31-21(15-16-30-31)29(36)38-22-14-13-18(17-23(22)37-2)25-24-26(39-33(25)20-11-7-4-8-12-20)28(35)32(27(24)34)19-9-5-3-6-10-19/h3-17,24-26H,1-2H3/t24-,25+,26+/m1/s1.

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

[4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate has a molecular weight of 524.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aR,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 98171700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).