(3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H18N4O5 — CID 98360208

About (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360208) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360208
• Molecular Formula: C23H18N4O5
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.13
• IUPAC Name: (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccncc3)C2=O)cc1
• InChI: InChI=1S/C23H18N4O5/c1-14-5-7-16(8-6-14)25-22(28)19-20(15-9-11-24-12-10-15)26(32-21(19)23(25)29)17-3-2-4-18(13-17)27(30)31/h2-13,19-21H,1H3/t19-,20+,21-/m1/s1
• InChIKey: IKDDKLDLWXZRND-QHAWAJNXSA-N
• XLogP: 3.35
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360208) is (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4cccc([N+](=O)[O-])c4)[C@H]3c3ccncc3)C2=O)cc1.

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

The InChIKey is IKDDKLDLWXZRND-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-14-5-7-16(8-6-14)25-22(28)19-20(15-9-11-24-12-10-15)26(32-21(19)23(25)29)17-3-2-4-18(13-17)27(30)31/h2-13,19-21H,1H3/t19-,20+,21-/m1/s1.

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

(3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 430.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).