(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H33FN2O4 — CID 70172353

About (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70172353) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70172353
• Molecular Formula: C28H33FN2O4
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.24
• IUPAC Name: (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCc4ccc(F)cc4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H33FN2O4/c1-35-22-9-10-26-24(17-22)23(12-14-30-26)27(32)11-6-20-13-16-31(18-25(20)28(33)34)15-2-3-19-4-7-21(29)8-5-19/h4-5,7-10,12,14,17,20,25,27,32H,2-3,6,11,13,15-16,18H2,1H3,(H,33,34)/t20-,25+,27?/m1/s1
• InChIKey: DAYLQSSCGADLDN-PAZRZLAHSA-N
• XLogP: 4.85
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70172353) is (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

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

What is the InChIKey of (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is DAYLQSSCGADLDN-PAZRZLAHSA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-35-22-9-10-26-24(17-22)23(12-14-30-26)27(32)11-6-20-13-16-31(18-25(20)28(33)34)15-2-3-19-4-7-21(29)8-5-19/h4-5,7-10,12,14,17,20,25,27,32H,2-3,6,11,13,15-16,18H2,1H3,(H,33,34)/t20-,25+,27?/m1/s1.

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

(3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 480.58 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(4-fluorophenyl)propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70172353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).