8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid

C31H40N4O3 — CID 134141385

About 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid

8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid (PubChem CID 134141385) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid
• PubChem CID: 134141385
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid
• SMILES: O=C(O)c1ccc2cccnc2c1N1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
• InChI: InChI=1S/C31H40N4O3/c36-31(37)28-13-10-26-7-5-15-32-29(26)30(28)35-22-20-34(21-23-35)19-14-25-8-11-27(12-9-25)38-24-6-18-33-16-3-1-2-4-17-33/h5,7-13,15H,1-4,6,14,16-24H2,(H,36,37)
• InChIKey: AUJBUPBEDOLIFD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
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 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid?

The IUPAC name of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid (CID 134141385) is 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid.

What is the SMILES notation for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid?

The canonical SMILES for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid is O=C(O)c1ccc2cccnc2c1N1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1.

What is the InChIKey of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid?

The InChIKey is AUJBUPBEDOLIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c36-31(37)28-13-10-26-7-5-15-32-29(26)30(28)35-22-20-34(21-23-35)19-14-25-8-11-27(12-9-25)38-24-6-18-33-16-3-1-2-4-17-33/h5,7-13,15H,1-4,6,14,16-24H2,(H,36,37).

What are the key properties of 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid?

8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid has a molecular weight of 516.69 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid is sourced from PubChem (CID 134141385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).