2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid

C29H36N2O5S — CID 70175495

About 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70175495) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175495
• Molecular Formula: C29H36N2O5S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCSc4ccccc4OC)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H36N2O5S/c1-35-22-8-9-25-24(18-22)23(11-13-30-25)26(32)10-7-20-12-14-31(19-21(20)17-29(33)34)15-16-37-28-6-4-3-5-27(28)36-2/h3-6,8-9,11,13,18,20-21,26,32H,7,10,12,14-17,19H2,1-2H3,(H,33,34)/t20?,21-,26?/m0/s1
• InChIKey: MZDLGIIYSQSAKO-WRDKKKNXSA-N
• XLogP: 5.27
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 70175495) is 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CCSc4ccccc4OC)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

The InChIKey is MZDLGIIYSQSAKO-WRDKKKNXSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-35-22-8-9-25-24(18-22)23(11-13-30-25)26(32)10-7-20-12-14-31(19-21(20)17-29(33)34)15-16-37-28-6-4-3-5-27(28)36-2/h3-6,8-9,11,13,18,20-21,26,32H,7,10,12,14-17,19H2,1-2H3,(H,33,34)/t20?,21-,26?/m0/s1.

What are the key properties of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 524.68 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).