3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid

C29H38FN3O3S — CID 70174240

About 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid (PubChem CID 70174240) has the molecular formula C29H38FN3O3S and a molecular weight of 527.71 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70174240
• Molecular Formula: C29H38FN3O3S
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.26
• IUPAC Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](F)CCC3CCN(CCCSc4ccn(C)c4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H38FN3O3S/c1-32-15-12-24(20-32)37-17-3-14-33-16-11-21(22(19-33)5-9-29(34)35)4-7-27(30)25-10-13-31-28-8-6-23(36-2)18-26(25)28/h6,8,10,12-13,15,18,20-22,27H,3-5,7,9,11,14,16-17,19H2,1-2H3,(H,34,35)/t21?,22?,27-/m0/s1
• InChIKey: XCAJDDQHONMDCX-SRDVKXRDSA-N
• XLogP: 6.36
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid (CID 70174240) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCSc4ccn(C)c4)CC3CCC(=O)O)c2c1.

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

The InChIKey is XCAJDDQHONMDCX-SRDVKXRDSA-N. The full InChI is InChI=1S/C29H38FN3O3S/c1-32-15-12-24(20-32)37-17-3-14-33-16-11-21(22(19-33)5-9-29(34)35)4-7-27(30)25-10-13-31-28-8-6-23(36-2)18-26(25)28/h6,8,10,12-13,15,18,20-22,27H,3-5,7,9,11,14,16-17,19H2,1-2H3,(H,34,35)/t21?,22?,27-/m0/s1.

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

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid has a molecular weight of 527.71 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).