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

C28H29N3O3 — CID 92540151

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

(3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 92540151) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 92540151
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCN(CC)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
• InChI: InChI=1S/C28H29N3O3/c1-4-29(5-2)21-17-13-20(14-18-21)25-24-26(34-31(25)23-9-7-6-8-10-23)28(33)30(27(24)32)22-15-11-19(3)12-16-22/h6-18,24-26H,4-5H2,1-3H3/t24-,25+,26+/m1/s1
• InChIKey: SRPBONRGTZUWMR-ZNZIZOMTSA-N
• XLogP: 4.89
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 92540151) is (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-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 (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCN(CC)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1.

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

The InChIKey is SRPBONRGTZUWMR-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-29(5-2)21-17-13-20(14-18-21)25-24-26(34-31(25)23-9-7-6-8-10-23)28(33)30(27(24)32)22-15-11-19(3)12-16-22/h6-18,24-26H,4-5H2,1-3H3/t24-,25+,26+/m1/s1.

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

(3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 455.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 92540151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).