(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid

C26H33FN4O3 — CID 21346729

About (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21346729) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21346729
• Molecular Formula: C26H33FN4O3
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.25
• IUPAC Name: (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCc4nccn4C)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H33FN4O3/c1-30-15-12-29-25(30)4-3-13-31-14-10-18(22(17-31)26(32)33)5-7-23(27)20-9-11-28-24-8-6-19(34-2)16-21(20)24/h6,8-9,11-12,15-16,18,22-23H,3-5,7,10,13-14,17H2,1-2H3,(H,32,33)/t18-,22+,23-/m1/s1
• InChIKey: WPRXCDORBDWOES-YFXJRYMSSA-N
• XLogP: 4.42
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid (CID 21346729) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCc4nccn4C)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is WPRXCDORBDWOES-YFXJRYMSSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-30-15-12-29-25(30)4-3-13-31-14-10-18(22(17-31)26(32)33)5-7-23(27)20-9-11-28-24-8-6-19(34-2)16-21(20)24/h6,8-9,11-12,15-16,18,22-23H,3-5,7,10,13-14,17H2,1-2H3,(H,32,33)/t18-,22+,23-/m1/s1.

What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 468.57 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).