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

C27H34N2O4S — CID 70176247

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70176247) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70176247
• Molecular Formula: C27H34N2O4S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.22
• IUPAC Name: (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCc4sccc4C)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C27H34N2O4S/c1-18-11-15-34-26(18)4-3-13-29-14-10-19(23(17-29)27(31)32)5-8-25(30)21-9-12-28-24-7-6-20(33-2)16-22(21)24/h6-7,9,11-12,15-16,19,23,25,30H,3-5,8,10,13-14,17H2,1-2H3,(H,31,32)/t19-,23+,25?/m1/s1
• InChIKey: JTJGXBDZGQOWKI-RPGGLDLESA-N
• XLogP: 5.08
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid (CID 70176247) is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCc4sccc4C)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-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is JTJGXBDZGQOWKI-RPGGLDLESA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-18-11-15-34-26(18)4-3-13-29-14-10-19(23(17-29)27(31)32)5-8-25(30)21-9-12-28-24-7-6-20(33-2)16-22(21)24/h6-7,9,11-12,15-16,19,23,25,30H,3-5,8,10,13-14,17H2,1-2H3,(H,31,32)/t19-,23+,25?/m1/s1.

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 482.65 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylthiophen-2-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).