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

C29H25N3O3 — CID 51576243

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

(3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51576243) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-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-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51576243
• Molecular Formula: C29H25N3O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.19
• IUPAC Name: (3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1
• InChI: InChI=1S/C29H25N3O3/c1-30(2)21-17-15-20(16-18-21)26-25-27(35-32(26)22-11-4-3-5-12-22)29(34)31(28(25)33)24-14-8-10-19-9-6-7-13-23(19)24/h3-18,25-27H,1-2H3/t25-,26+,27+/m1/s1
• InChIKey: RYIRWLSHRZQQGU-PVHODMMVSA-N
• XLogP: 4.96
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.96
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-(dimethylamino)phenyl]-5-naphthalen-1-yl-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-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51576243) is (3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-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-(dimethylamino)phenyl]-5-naphthalen-1-yl-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-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1.

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

The InChIKey is RYIRWLSHRZQQGU-PVHODMMVSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-30(2)21-17-15-20(16-18-21)26-25-27(35-32(26)22-11-4-3-5-12-22)29(34)31(28(25)33)24-14-8-10-19-9-6-7-13-23(19)24/h3-18,25-27H,1-2H3/t25-,26+,27+/m1/s1.

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

(3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 463.54 g/mol, XLogP of 4.96, 4 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-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51576243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).