2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid

C29H34Cl2N2O3S — CID 22469262

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid (PubChem CID 22469262) has the molecular formula C29H34Cl2N2O3S and a molecular weight of 561.58 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
• PubChem CID: 22469262
• Molecular Formula: C29H34Cl2N2O3S
• Molecular Weight: 561.58 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CCCSc4cccc(Cl)c4)CC3)c2c1
• InChI: InChI=1S/C29H34Cl2N2O3S/c1-36-22-8-9-27-25(18-22)24(26(31)20-32-27)7-3-10-29(19-28(34)35)11-14-33(15-12-29)13-4-16-37-23-6-2-5-21(30)17-23/h2,5-6,8-9,17-18,20H,3-4,7,10-16,19H2,1H3,(H,34,35)
• InChIKey: LRCRBTFKMGWFEX-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid (CID 22469262) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CCCSc4cccc(Cl)c4)CC3)c2c1.

What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid?

The InChIKey is LRCRBTFKMGWFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O3S/c1-36-22-8-9-27-25(18-22)24(26(31)20-32-27)7-3-10-29(19-28(34)35)11-14-33(15-12-29)13-4-16-37-23-6-2-5-21(30)17-23/h2,5-6,8-9,17-18,20H,3-4,7,10-16,19H2,1H3,(H,34,35).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid has a molecular weight of 561.58 g/mol, XLogP of 7.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22469262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).