3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid

C27H34N4O4S — CID 70175540

About 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid (PubChem CID 70175540) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70175540
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4cnccn4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C27H34N4O4S/c1-35-21-4-5-24-23(16-21)22(8-10-29-24)25(32)6-2-19-9-13-31(18-20(19)3-7-27(33)34)14-15-36-26-17-28-11-12-30-26/h4-5,8,10-12,16-17,19-20,25,32H,2-3,6-7,9,13-15,18H2,1H3,(H,33,34)/t19?,20?,25-/m0/s1
• InChIKey: XMPWUGOOWCUQBB-FGJIOPLASA-N
• XLogP: 4.44
• TPSA: 108.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid (CID 70175540) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4cnccn4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

The InChIKey is XMPWUGOOWCUQBB-FGJIOPLASA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-35-21-4-5-24-23(16-21)22(8-10-29-24)25(32)6-2-19-9-13-31(18-20(19)3-7-27(33)34)14-15-36-26-17-28-11-12-30-26/h4-5,8,10-12,16-17,19-20,25,32H,2-3,6-7,9,13-15,18H2,1H3,(H,33,34)/t19?,20?,25-/m0/s1.

What are the key properties of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid has a molecular weight of 510.66 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).