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

C30H38N2O4S — CID 70175773

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

3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70175773) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175773
• Molecular Formula: C30H38N2O4S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.26
• IUPAC Name: 3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc(SCCN2CC[C@@H](CCCc3ccnc4ccc(OC)cc34)[C@@H](CCC(=O)O)C2)cc1
• InChI: InChI=1S/C30H38N2O4S/c1-35-25-7-10-27(11-8-25)37-19-18-32-17-15-22(24(21-32)6-13-30(33)34)4-3-5-23-14-16-31-29-12-9-26(36-2)20-28(23)29/h7-12,14,16,20,22,24H,3-6,13,15,17-19,21H2,1-2H3,(H,33,34)/t22-,24+/m1/s1
• InChIKey: CMUWWXJJBHLWMV-VWNXMTODSA-N
• XLogP: 6.17
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70175773) is 3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc(SCCN2CC[C@@H](CCCc3ccnc4ccc(OC)cc34)[C@@H](CCC(=O)O)C2)cc1.

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

The InChIKey is CMUWWXJJBHLWMV-VWNXMTODSA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-35-25-7-10-27(11-8-25)37-19-18-32-17-15-22(24(21-32)6-13-30(33)34)4-3-5-23-14-16-31-29-12-9-26(36-2)20-28(23)29/h7-12,14,16,20,22,24H,3-6,13,15,17-19,21H2,1-2H3,(H,33,34)/t22-,24+/m1/s1.

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

3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 522.71 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).