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

C27H34N2O4S — CID 70172894

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid (PubChem CID 70172894) 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-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid
• PubChem CID: 70172894
• 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-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCCc4ccsc4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C27H34N2O4S/c1-33-21-6-7-25-23(16-21)22(9-12-28-25)26(30)8-5-20-10-14-29(17-24(20)27(31)32)13-3-2-4-19-11-15-34-18-19/h6-7,9,11-12,15-16,18,20,24,26,30H,2-5,8,10,13-14,17H2,1H3,(H,31,32)/t20-,24+,26?/m1/s1
• InChIKey: NCKFYJGZMSYASH-LLHWJCAFSA-N
• XLogP: 5.16
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid (CID 70172894) is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCCc4ccsc4)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is NCKFYJGZMSYASH-LLHWJCAFSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-33-21-6-7-25-23(16-21)22(9-12-28-25)26(30)8-5-20-10-14-29(17-24(20)27(31)32)13-3-2-4-19-11-15-34-18-19/h6-7,9,11-12,15-16,18,20,24,26,30H,2-5,8,10,13-14,17H2,1H3,(H,31,32)/t20-,24+,26?/m1/s1.

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid has a molecular weight of 482.65 g/mol, XLogP of 5.16, 11 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-(4-thiophen-3-ylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70172894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).