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

C26H38Cl2N2O4S — CID 70175551

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

(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 70175551) has the molecular formula C26H38Cl2N2O4S and a molecular weight of 545.57 g/mol. Its IUPAC name is (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
• PubChem CID: 70175551
• Molecular Formula: C26H38Cl2N2O4S
• Molecular Weight: 545.57 g/mol
• Exact Mass: 544.19
• IUPAC Name: (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
• SMILES: COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSC4CCCC4)C[C@@H]3C(=O)O)c2c1.Cl.Cl
• InChI: InChI=1S/C26H36N2O4S.2ClH/c1-32-19-7-8-24-22(16-19)21(10-12-27-24)25(29)9-6-18-11-13-28(17-23(18)26(30)31)14-15-33-20-4-2-3-5-20;;/h7-8,10,12,16,18,20,23,25,29H,2-6,9,11,13-15,17H2,1H3,(H,30,31);2*1H/t18-,23+,25-;;/m1../s1
• InChIKey: OHKMDIPHMRPJPH-NECZIIRMSA-N
• XLogP: 5.60
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride (CID 70175551) is (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride.

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

The canonical SMILES for (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSC4CCCC4)C[C@@H]3C(=O)O)c2c1.Cl.Cl.

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

The InChIKey is OHKMDIPHMRPJPH-NECZIIRMSA-N. The full InChI is InChI=1S/C26H36N2O4S.2ClH/c1-32-19-7-8-24-22(16-19)21(10-12-27-24)25(29)9-6-18-11-13-28(17-23(18)26(30)31)14-15-33-20-4-2-3-5-20;;/h7-8,10,12,16,18,20,23,25,29H,2-6,9,11,13-15,17H2,1H3,(H,30,31);2*1H/t18-,23+,25-;;/m1../s1.

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

(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 545.57 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 70175551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).