3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C30H43FN2O3S — CID 70177783

About 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70177783) has the molecular formula C30H43FN2O3S and a molecular weight of 530.75 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70177783
• Molecular Formula: C30H43FN2O3S
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.30
• IUPAC Name: 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSC4CCCCC4)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H43FN2O3S/c1-36-24-10-12-29-27(20-24)26(14-16-32-29)28(31)11-8-22-15-18-33(21-23(22)9-13-30(34)35)17-5-19-37-25-6-3-2-4-7-25/h10,12,14,16,20,22-23,25,28H,2-9,11,13,15,17-19,21H2,1H3,(H,34,35)/t22-,23-,28-/m1/s1
• InChIKey: ZRCUNLDCQDURAW-MVOZIGHISA-N
• XLogP: 7.29
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70177783) is 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSC4CCCCC4)C[C@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is ZRCUNLDCQDURAW-MVOZIGHISA-N. The full InChI is InChI=1S/C30H43FN2O3S/c1-36-24-10-12-29-27(20-24)26(14-16-32-29)28(31)11-8-22-15-18-33(21-23(22)9-13-30(34)35)17-5-19-37-25-6-3-2-4-7-25/h10,12,14,16,20,22-23,25,28H,2-9,11,13,15,17-19,21H2,1H3,(H,34,35)/t22-,23-,28-/m1/s1.

What are the key properties of 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 530.75 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).