2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C29H35FN2O4 — CID 70174831

About 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70174831) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70174831
• Molecular Formula: C29H35FN2O4
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.26
• IUPAC Name: 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4ccc(F)cc4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H35FN2O4/c1-36-24-9-10-27-26(18-24)25(12-14-31-27)28(33)11-6-21-13-16-32(19-22(21)17-29(34)35)15-2-3-20-4-7-23(30)8-5-20/h4-5,7-10,12,14,18,21-22,28,33H,2-3,6,11,13,15-17,19H2,1H3,(H,34,35)/t21?,22-,28-/m0/s1
• InChIKey: FCZBNGLLMMKFPQ-MVEWVTEXSA-N
• XLogP: 5.24
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70174831) is 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4ccc(F)cc4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is FCZBNGLLMMKFPQ-MVEWVTEXSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-36-24-9-10-27-26(18-24)25(12-14-31-27)28(33)11-6-21-13-16-32(19-22(21)17-29(34)35)15-2-3-20-4-7-23(30)8-5-20/h4-5,7-10,12,14,18,21-22,28,33H,2-3,6,11,13,15-17,19H2,1H3,(H,34,35)/t21?,22-,28-/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 494.61 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).