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

C30H33N3O4 — CID 100885917

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

(3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100885917) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100885917
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(CC)CC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C30H33N3O4/c1-4-20-36-25-18-16-23(17-19-25)32-29(34)26-27(21-12-14-22(15-13-21)31(5-2)6-3)33(37-28(26)30(32)35)24-10-8-7-9-11-24/h7-19,26-28H,4-6,20H2,1-3H3/t26-,27+,28+/m0/s1
• InChIKey: SDFGADUTZMUCIW-UPRLRBBYSA-N
• XLogP: 5.37
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.37
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 (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100885917) is (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(CC)CC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1.

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

The InChIKey is SDFGADUTZMUCIW-UPRLRBBYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-20-36-25-18-16-23(17-19-25)32-29(34)26-27(21-12-14-22(15-13-21)31(5-2)6-3)33(37-28(26)30(32)35)24-10-8-7-9-11-24/h7-19,26-28H,4-6,20H2,1-3H3/t26-,27+,28+/m0/s1.

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

(3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 499.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100885917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).