2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid

C29H35FN2O3 — CID 174452055

About 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid

2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid (PubChem CID 174452055) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
• PubChem CID: 174452055
• Molecular Formula: C29H35FN2O3
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.26
• IUPAC Name: 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(F)c(CCCC3CC(CC(=O)O)CCN3CCCc3ccccc3)c2c1
• InChI: InChI=1S/C29H35FN2O3/c1-35-24-12-13-28-26(19-24)25(27(30)20-31-28)11-5-10-23-17-22(18-29(33)34)14-16-32(23)15-6-9-21-7-3-2-4-8-21/h2-4,7-8,12-13,19-20,22-23H,5-6,9-11,14-18H2,1H3,(H,33,34)
• InChIKey: JUMDAWXOMXUTEX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid (CID 174452055) is 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(F)c(CCCC3CC(CC(=O)O)CCN3CCCc3ccccc3)c2c1.

What is the InChIKey of 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid?

The InChIKey is JUMDAWXOMXUTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-35-24-12-13-28-26(19-24)25(27(30)20-31-28)11-5-10-23-17-22(18-29(33)34)14-16-32(23)15-6-9-21-7-3-2-4-8-21/h2-4,7-8,12-13,19-20,22-23H,5-6,9-11,14-18H2,1H3,(H,33,34).

What are the key properties of 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid?

2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 478.61 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 174452055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).