2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

C28H32N2O4S — CID 20798178

About 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (PubChem CID 20798178) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• PubChem CID: 20798178
• Molecular Formula: C28H32N2O4S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.21
• IUPAC Name: 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(C)c([C@H](O)CCC3(CC(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C28H32N2O4S/c1-20-19-29-24-8-7-21(34-2)17-23(24)27(20)25(31)9-10-28(18-26(32)33)11-14-30(15-12-28)13-3-5-22-6-4-16-35-22/h4,6-8,16-17,19,25,31H,9-15,18H2,1-2H3,(H,32,33)/t25-/m1/s1
• InChIKey: WGFBEECWJFRKFQ-RUZDIDTESA-N
• XLogP: 5.04
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.04
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 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (CID 20798178) is 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(C)c([C@H](O)CCC3(CC(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1.

What is the InChIKey of 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The InChIKey is WGFBEECWJFRKFQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-20-19-29-24-8-7-21(34-2)17-23(24)27(20)25(31)9-10-28(18-26(32)33)11-14-30(15-12-28)13-3-5-22-6-4-16-35-22/h4,6-8,16-17,19,25,31H,9-15,18H2,1-2H3,(H,32,33)/t25-/m1/s1.

What are the key properties of 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid has a molecular weight of 492.64 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 20798178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).