(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid

C31H39FN2O3 — CID 70173466

About (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid (PubChem CID 70173466) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid
• PubChem CID: 70173466
• Molecular Formula: C31H39FN2O3
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.29
• IUPAC Name: (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCCc4ccccc4C)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C31H39FN2O3/c1-22-8-5-6-10-23(22)9-4-3-7-18-34-19-16-24(28(21-34)31(35)36)11-13-29(32)26-15-17-33-30-14-12-25(37-2)20-27(26)30/h5-6,8,10,12,14-15,17,20,24,28-29H,3-4,7,9,11,13,16,18-19,21H2,1-2H3,(H,35,36)/t24-,28+,29?/m1/s1
• InChIKey: UINKTJJVVORIMW-AZKAAPSKSA-N
• XLogP: 6.78
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid (CID 70173466) is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCCc4ccccc4C)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid?

The InChIKey is UINKTJJVVORIMW-AZKAAPSKSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-22-8-5-6-10-23(22)9-4-3-7-18-34-19-16-24(28(21-34)31(35)36)11-13-29(32)26-15-17-33-30-14-12-25(37-2)20-27(26)30/h5-6,8,10,12,14-15,17,20,24,28-29H,3-4,7,9,11,13,16,18-19,21H2,1-2H3,(H,35,36)/t24-,28+,29?/m1/s1.

What are the key properties of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid has a molecular weight of 506.66 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70173466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).