(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid

C25H31N3O4S2 — CID 70175739

About (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid (PubChem CID 70175739) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70175739
• Molecular Formula: C25H31N3O4S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.18
• IUPAC Name: (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCSc4nccs4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C25H31N3O4S2/c1-32-18-4-5-22-20(15-18)19(7-9-26-22)23(29)6-3-17-8-12-28(16-21(17)24(30)31)11-2-13-33-25-27-10-14-34-25/h4-5,7,9-10,14-15,17,21,23,29H,2-3,6,8,11-13,16H2,1H3,(H,30,31)/t17-,21+,23?/m1/s1
• InChIKey: ZBTYHEJALVWEGT-XGASYVDGSA-N
• XLogP: 4.72
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid (CID 70175739) is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCSc4nccs4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid?

The InChIKey is ZBTYHEJALVWEGT-XGASYVDGSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-32-18-4-5-22-20(15-18)19(7-9-26-22)23(29)6-3-17-8-12-28(16-21(17)24(30)31)11-2-13-33-25-27-10-14-34-25/h4-5,7,9-10,14-15,17,21,23,29H,2-3,6,8,11-13,16H2,1H3,(H,30,31)/t17-,21+,23?/m1/s1.

What are the key properties of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid has a molecular weight of 501.67 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70175739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).