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

C29H34Cl2N2O4S — CID 70172699

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

2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70172699) has the molecular formula C29H34Cl2N2O4S and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70172699
• Molecular Formula: C29H34Cl2N2O4S
• Molecular Weight: 577.57 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCCSc4c(Cl)cccc4Cl)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H34Cl2N2O4S/c1-37-21-7-8-26-23(17-21)22(10-12-32-26)27(34)9-6-19-11-14-33(18-20(19)16-28(35)36)13-3-15-38-29-24(30)4-2-5-25(29)31/h2,4-5,7-8,10,12,17,19-20,27,34H,3,6,9,11,13-16,18H2,1H3,(H,35,36)/t19?,20-,27?/m0/s1
• InChIKey: FFKJYSHQIFUNGK-UZAYYHTJSA-N
• XLogP: 6.96
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	6.96
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 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70172699) is 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CCCSc4c(Cl)cccc4Cl)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is FFKJYSHQIFUNGK-UZAYYHTJSA-N. The full InChI is InChI=1S/C29H34Cl2N2O4S/c1-37-21-7-8-26-23(17-21)22(10-12-32-26)27(34)9-6-19-11-14-33(18-20(19)16-28(35)36)13-3-15-38-29-24(30)4-2-5-25(29)31/h2,4-5,7-8,10,12,17,19-20,27,34H,3,6,9,11,13-16,18H2,1H3,(H,35,36)/t19?,20-,27?/m0/s1.

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

2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 577.57 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).