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

C26H24N4O6 — CID 6557251

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

(3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6557251) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6557251
• Molecular Formula: C26H24N4O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.17
• IUPAC Name: (3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](ON(c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(N(C)C)cc3)C2=O)cc1
• InChI: InChI=1S/C26H24N4O6/c1-27(2)17-9-7-16(8-10-17)23-22-24(36-29(23)19-5-4-6-20(15-19)30(33)34)26(32)28(25(22)31)18-11-13-21(35-3)14-12-18/h4-15,22-24H,1-3H3/t22-,23-,24+/m1/s1
• InChIKey: GPSBPCRAJCYULB-SMIHKQSGSA-N
• XLogP: 3.72
• TPSA: 105.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6557251) is (3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3[C@H](ON(c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccc(N(C)C)cc3)C2=O)cc1.

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

The InChIKey is GPSBPCRAJCYULB-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-27(2)17-9-7-16(8-10-17)23-22-24(36-29(23)19-5-4-6-20(15-19)30(33)34)26(32)28(25(22)31)18-11-13-21(35-3)14-12-18/h4-15,22-24H,1-3H3/t22-,23-,24+/m1/s1.

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

(3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 488.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6557251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).