4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C26H22N2O5S — CID 135057513

About 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 135057513) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

• Compound Name: 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• PubChem CID: 135057513
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
• SMILES: CC1C(c2ccccc2)OC23OC(c4cccc([N+](=O)[O-])c4)C(C(=O)N12)C(c1ccccc1)S3
• InChI: InChI=1S/C26H22N2O5S/c1-16-22(17-9-4-2-5-10-17)32-26-27(16)25(29)21(24(34-26)18-11-6-3-7-12-18)23(33-26)19-13-8-14-20(15-19)28(30)31/h2-16,21-24H,1H3
• InChIKey: QVLLGNIRUWQXGM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The IUPAC name of 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 135057513) is 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

What is the SMILES notation for 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The canonical SMILES for 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is CC1C(c2ccccc2)OC23OC(c4cccc([N+](=O)[O-])c4)C(C(=O)N12)C(c1ccccc1)S3.

What is the InChIKey of 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

The InChIKey is QVLLGNIRUWQXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-16-22(17-9-4-2-5-10-17)32-26-27(16)25(29)21(24(34-26)18-11-6-3-7-12-18)23(33-26)19-13-8-14-20(15-19)28(30)31/h2-16,21-24H,1H3.

What are the key properties of 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?

4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 474.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 135057513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).