3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid

C29H34N2O4S — CID 70175210

About 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid (PubChem CID 70175210) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175210
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccc(C)s4)C[C@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H34N2O4S/c1-20-5-9-24(36-20)4-3-16-31-17-14-21(22(19-31)7-12-29(33)34)6-11-28(32)25-13-15-30-27-10-8-23(35-2)18-26(25)27/h5,8-10,13,15,18,21-22,28,32H,6-7,11-12,14,16-17,19H2,1-2H3,(H,33,34)/t21?,22-,28-/m1/s1
• InChIKey: YXCZQFXKLRWGPJ-TZFJXLEPSA-N
• XLogP: 5.28
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid (CID 70175210) is 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccc(C)s4)C[C@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid?

The InChIKey is YXCZQFXKLRWGPJ-TZFJXLEPSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-20-5-9-24(36-20)4-3-16-31-17-14-21(22(19-31)7-12-29(33)34)6-11-28(32)25-13-15-30-27-10-8-23(35-2)18-26(25)27/h5,8-10,13,15,18,21-22,28,32H,6-7,11-12,14,16-17,19H2,1-2H3,(H,33,34)/t21?,22-,28-/m1/s1.

What are the key properties of 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid has a molecular weight of 506.67 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).