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

C28H33ClN2O4S — CID 70174493

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

(3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70174493) has the molecular formula C28H33ClN2O4S and a molecular weight of 529.10 g/mol. Its IUPAC name is (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70174493
• Molecular Formula: C28H33ClN2O4S
• Molecular Weight: 529.10 g/mol
• Exact Mass: 528.18
• IUPAC Name: (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4cccc(Cl)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H33ClN2O4S/c1-35-21-7-8-26-24(17-21)23(10-12-30-26)27(32)9-6-19-11-14-31(18-25(19)28(33)34)13-3-15-36-22-5-2-4-20(29)16-22/h2,4-5,7-8,10,12,16-17,19,25,27,32H,3,6,9,11,13-15,18H2,1H3,(H,33,34)/t19-,25+,27+/m1/s1
• InChIKey: UAVJPUNLDRATJP-KAZGAHJFSA-N
• XLogP: 5.92
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.10
LogP ≤ 5	5.92
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)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70174493) is (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4cccc(Cl)c4)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is UAVJPUNLDRATJP-KAZGAHJFSA-N. The full InChI is InChI=1S/C28H33ClN2O4S/c1-35-21-7-8-26-24(17-21)23(10-12-30-26)27(32)9-6-19-11-14-31(18-25(19)28(33)34)13-3-15-36-22-5-2-4-20(29)16-22/h2,4-5,7-8,10,12,16-17,19,25,27,32H,3,6,9,11,13-15,18H2,1H3,(H,33,34)/t19-,25+,27+/m1/s1.

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

(3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 529.10 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).