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

C29H24N4O5 — CID 98172230

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

(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98172230) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98172230
• Molecular Formula: C29H24N4O5
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.17
• IUPAC Name: (3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-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]3ON2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C29H24N4O5/c1-30(2)20-15-13-19(14-16-20)26-25-27(38-32(26)21-9-6-10-22(17-21)33(36)37)29(35)31(28(25)34)24-12-5-8-18-7-3-4-11-23(18)24/h3-17,25-27H,1-2H3/t25-,26+,27-/m0/s1
• InChIKey: LUDNBEDYZWKYCU-VJGNERBWSA-N
• XLogP: 4.87
• TPSA: 96.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98172230) is (3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-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]3ON2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is LUDNBEDYZWKYCU-VJGNERBWSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-30(2)20-15-13-19(14-16-20)26-25-27(38-32(26)21-9-6-10-22(17-21)33(36)37)29(35)31(28(25)34)24-12-5-8-18-7-3-4-11-23(18)24/h3-17,25-27H,1-2H3/t25-,26+,27-/m0/s1.

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

(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 508.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98172230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).