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

C28H29N3O4 — CID 984643

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

(3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 984643) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 984643
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc(N(C)C)cc3)C2=O)cc1
• InChI: InChI=1S/C28H29N3O4/c1-5-34-22-16-14-21(15-17-22)30-27(32)24-25(19-10-12-20(13-11-19)29(3)4)31(35-26(24)28(30)33)23-9-7-6-8-18(23)2/h6-17,24-26H,5H2,1-4H3/t24-,25-,26+/m0/s1
• InChIKey: JLZYOXVPSOBRAM-KKUQBAQOSA-N
• XLogP: 4.51
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 984643) is (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc(N(C)C)cc3)C2=O)cc1.

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

The InChIKey is JLZYOXVPSOBRAM-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-5-34-22-16-14-21(15-17-22)30-27(32)24-25(19-10-12-20(13-11-19)29(3)4)31(35-26(24)28(30)33)23-9-7-6-8-18(23)2/h6-17,24-26H,5H2,1-4H3/t24-,25-,26+/m0/s1.

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

(3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 471.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 984643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).