5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C34H38N4O5Si — CID 11181024

About 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 11181024) has the molecular formula C34H38N4O5Si and a molecular weight of 610.79 g/mol. Its IUPAC name is 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 11181024
• Molecular Formula: C34H38N4O5Si
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.26
• IUPAC Name: 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CC[Si](c3ccccc3)(c3ccccc3)CC2)=C(C)N1
• InChI: InChI=1S/C34H38N4O5Si/c1-24-30(32(31(34(40)41)25(2)36-24)26-14-16-27(17-15-26)38(42)43)33(39)35-18-9-19-37-20-22-44(23-21-37,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,32,36H,9,18-23H2,1-2H3,(H,35,39)(H,40,41)
• InChIKey: ADCBKQGEPKXRSY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 124.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 11181024) is 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CC[Si](c3ccccc3)(c3ccccc3)CC2)=C(C)N1.

What is the InChIKey of 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is ADCBKQGEPKXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5Si/c1-24-30(32(31(34(40)41)25(2)36-24)26-14-16-27(17-15-26)38(42)43)33(39)35-18-9-19-37-20-22-44(23-21-37,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,32,36H,9,18-23H2,1-2H3,(H,35,39)(H,40,41).

What are the key properties of 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 610.79 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,4-diphenyl-1,4-azasilinan-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 11181024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).