2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid

C35H47FN4O6S — CID 160766835

About 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid

2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid (PubChem CID 160766835) has the molecular formula C35H47FN4O6S and a molecular weight of 670.85 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid
• PubChem CID: 160766835
• Molecular Formula: C35H47FN4O6S
• Molecular Weight: 670.85 g/mol
• Exact Mass: 670.32
• IUPAC Name: 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCCSc4cccc(F)n4)C[C@@H]3CC(=O)O)c2c1.O=C(O)CC1CCCNC1
• InChI: InChI=1S/C28H34FN3O4S.C7H13NO2/c1-36-21-7-8-24-23(17-21)22(10-12-30-24)25(33)9-6-19-11-14-32(18-20(19)16-28(34)35)13-3-15-37-27-5-2-4-26(29)31-27;9-7(10)4-6-2-1-3-8-5-6/h2,4-5,7-8,10,12,17,19-20,25,33H,3,6,9,11,13-16,18H2,1H3,(H,34,35);6,8H,1-5H2,(H,9,10)/t19?,20-,25?;/m0./s1
• InChIKey: RYUCYNJCASLWOI-VQRHYKMASA-N
• XLogP: 5.65
• TPSA: 145.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid (CID 160766835) is 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid is COc1ccc2nccc(C(O)CCC3CCN(CCCSc4cccc(F)n4)C[C@@H]3CC(=O)O)c2c1.O=C(O)CC1CCCNC1.

What is the InChIKey of 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid?

The InChIKey is RYUCYNJCASLWOI-VQRHYKMASA-N. The full InChI is InChI=1S/C28H34FN3O4S.C7H13NO2/c1-36-21-7-8-24-23(17-21)22(10-12-30-24)25(33)9-6-19-11-14-32(18-20(19)16-28(34)35)13-3-15-37-27-5-2-4-26(29)31-27;9-7(10)4-6-2-1-3-8-5-6/h2,4-5,7-8,10,12,17,19-20,25,33H,3,6,9,11,13-16,18H2,1H3,(H,34,35);6,8H,1-5H2,(H,9,10)/t19?,20-,25?;/m0./s1.

What are the key properties of 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid?

2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid has a molecular weight of 670.85 g/mol, XLogP of 5.65, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-[(6-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid;2-piperidin-3-ylacetic acid is sourced from PubChem (CID 160766835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).