1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid

C32H44N2O6 — CID 175890294

About 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid

1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid (PubChem CID 175890294) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
• PubChem CID: 175890294
• Molecular Formula: C32H44N2O6
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.32
• IUPAC Name: 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
• SMILES: Cc1c(OCCCN2CCCC(C(=O)O)C2)cccc1-c1cccc(OCCCN2CCCC(C(=O)O)C2)c1C
• InChI: InChI=1S/C32H44N2O6/c1-23-27(11-3-13-29(23)39-19-7-17-33-15-5-9-25(21-33)31(35)36)28-12-4-14-30(24(28)2)40-20-8-18-34-16-6-10-26(22-34)32(37)38/h3-4,11-14,25-26H,5-10,15-22H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: GYYVGEMSSWKNMD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid (CID 175890294) is 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid is Cc1c(OCCCN2CCCC(C(=O)O)C2)cccc1-c1cccc(OCCCN2CCCC(C(=O)O)C2)c1C.

What is the InChIKey of 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid?

The InChIKey is GYYVGEMSSWKNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-23-27(11-3-13-29(23)39-19-7-17-33-15-5-9-25(21-33)31(35)36)28-12-4-14-30(24(28)2)40-20-8-18-34-16-6-10-26(22-34)32(37)38/h3-4,11-14,25-26H,5-10,15-22H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid?

1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid has a molecular weight of 552.71 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 175890294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).