3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C36H43N3O6 — CID 19017600

About 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 19017600) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• PubChem CID: 19017600
• Molecular Formula: C36H43N3O6
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.32
• IUPAC Name: 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• SMILES: CC1NC(C)C(CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O
• InChI: InChI=1S/C36H43N3O6/c1-25-34(3,32(40)41)31(27-12-10-17-30(24-27)39(44)45)36(33(42)43,26(2)37-25)18-11-21-38-22-19-35(20-23-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24-26,31,37H,11,18-23H2,1-3H3,(H,40,41)(H,42,43)
• InChIKey: BMMFLOZXFNGTGX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 133.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
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 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The IUPAC name of 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 19017600) is 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

What is the SMILES notation for 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The canonical SMILES for 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is CC1NC(C)C(CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O.

What is the InChIKey of 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The InChIKey is BMMFLOZXFNGTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-25-34(3,32(40)41)31(27-12-10-17-30(24-27)39(44)45)36(33(42)43,26(2)37-25)18-11-21-38-22-19-35(20-23-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24-26,31,37H,11,18-23H2,1-3H3,(H,40,41)(H,42,43).

What are the key properties of 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 613.76 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 19017600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).