(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C44H59N3O7 — CID 67823965

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

(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 67823965) has the molecular formula C44H59N3O7 and a molecular weight of 741.97 g/mol. Its IUPAC name is (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• PubChem CID: 67823965
• Molecular Formula: C44H59N3O7
• Molecular Weight: 741.97 g/mol
• Exact Mass: 741.44
• IUPAC Name: (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
• SMILES: CCCCCCC1(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(CCCOCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(C)N[C@@H]1C
• InChI: InChI=1S/C44H59N3O7/c1-4-5-6-13-23-43(40(48)49)33(2)45-34(3)44(41(50)51,39(43)35-17-14-22-38(32-35)47(52)53)24-15-30-54-31-16-27-46-28-25-42(26-29-46,36-18-9-7-10-19-36)37-20-11-8-12-21-37/h7-12,14,17-22,32-34,39,45H,4-6,13,15-16,23-31H2,1-3H3,(H,48,49)(H,50,51)/t33-,34?,39?,43?,44?/m1/s1
• InChIKey: SLSSRERITAJSQM-NXMCCSGLSA-N
• XLogP: 8.44
• TPSA: 142.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.97
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?

The IUPAC name of (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 67823965) is (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

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

The canonical SMILES for (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is CCCCCCC1(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(CCCOCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C(C)N[C@@H]1C.

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

The InChIKey is SLSSRERITAJSQM-NXMCCSGLSA-N. The full InChI is InChI=1S/C44H59N3O7/c1-4-5-6-13-23-43(40(48)49)33(2)45-34(3)44(41(50)51,39(43)35-17-14-22-38(32-35)47(52)53)24-15-30-54-31-16-27-46-28-25-42(26-29-46,36-18-9-7-10-19-36)37-20-11-8-12-21-37/h7-12,14,17-22,32-34,39,45H,4-6,13,15-16,23-31H2,1-3H3,(H,48,49)(H,50,51)/t33-,34?,39?,43?,44?/m1/s1.

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

(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 741.97 g/mol, XLogP of 8.44, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 67823965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).