(3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C26H27ClN2O4S — CID 70175634

About (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70175634) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 70175634
• Molecular Formula: C26H27ClN2O4S
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.14
• IUPAC Name: (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccc(Cl)s4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H27ClN2O4S/c1-33-18-5-7-23-21(15-18)20(10-12-28-23)24(30)8-4-17-11-14-29(16-22(17)26(31)32)13-2-3-19-6-9-25(27)34-19/h5-7,9-10,12,15,17,22,24,30H,4,8,11,13-14,16H2,1H3,(H,31,32)/t17-,22+,24+/m1/s1
• InChIKey: GHCCYSWRCOQIFJ-UWSIMGETSA-N
• XLogP: 4.85
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70175634) is (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccc(Cl)s4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is GHCCYSWRCOQIFJ-UWSIMGETSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-33-18-5-7-23-21(15-18)20(10-12-28-23)24(30)8-4-17-11-14-29(16-22(17)26(31)32)13-2-3-19-6-9-25(27)34-19/h5-7,9-10,12,15,17,22,24,30H,4,8,11,13-14,16H2,1H3,(H,31,32)/t17-,22+,24+/m1/s1.

What are the key properties of (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 499.03 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70175634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).