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

C29H35FN2O3 — CID 70177681

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

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid (PubChem CID 70177681) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70177681
• Molecular Formula: C29H35FN2O3
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.26
• IUPAC Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCc4ccccc4C)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C29H35FN2O3/c1-20-6-3-4-7-21(20)8-5-16-32-17-14-22(26(19-32)29(33)34)9-11-27(30)24-13-15-31-28-12-10-23(35-2)18-25(24)28/h3-4,6-7,10,12-13,15,18,22,26-27H,5,8-9,11,14,16-17,19H2,1-2H3,(H,33,34)/t22-,26+,27+/m1/s1
• InChIKey: CMYMGBBNUGROCB-ICTDUYRTSA-N
• XLogP: 6.00
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid (CID 70177681) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCc4ccccc4C)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is CMYMGBBNUGROCB-ICTDUYRTSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-20-6-3-4-7-21(20)8-5-16-32-17-14-22(26(19-32)29(33)34)9-11-27(30)24-13-15-31-28-12-10-23(35-2)18-25(24)28/h3-4,6-7,10,12-13,15,18,22,26-27H,5,8-9,11,14,16-17,19H2,1-2H3,(H,33,34)/t22-,26+,27+/m1/s1.

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

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid has a molecular weight of 478.61 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70177681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).