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

C27H34N2O4S2 — CID 70174422

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

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid (PubChem CID 70174422) has the molecular formula C27H34N2O4S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid
• PubChem CID: 70174422
• Molecular Formula: C27H34N2O4S2
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.20
• IUPAC Name: (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4sccc4C)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C27H34N2O4S2/c1-18-10-15-35-27(18)34-14-3-12-29-13-9-19(23(17-29)26(31)32)4-7-25(30)21-8-11-28-24-6-5-20(33-2)16-22(21)24/h5-6,8,10-11,15-16,19,23,25,30H,3-4,7,9,12-14,17H2,1-2H3,(H,31,32)/t19-,23+,25+/m1/s1
• InChIKey: XASGDNPPKXOHMX-VPHKFGTKSA-N
• XLogP: 5.63
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid (CID 70174422) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4sccc4C)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is XASGDNPPKXOHMX-VPHKFGTKSA-N. The full InChI is InChI=1S/C27H34N2O4S2/c1-18-10-15-35-27(18)34-14-3-12-29-13-9-19(23(17-29)26(31)32)4-7-25(30)21-8-11-28-24-6-5-20(33-2)16-22(21)24/h5-6,8,10-11,15-16,19,23,25,30H,3-4,7,9,12-14,17H2,1-2H3,(H,31,32)/t19-,23+,25+/m1/s1.

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

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid has a molecular weight of 514.71 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).