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

C29H35ClN2O3S — CID 22468946

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid (PubChem CID 22468946) has the molecular formula C29H35ClN2O3S and a molecular weight of 527.13 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
• PubChem CID: 22468946
• Molecular Formula: C29H35ClN2O3S
• Molecular Weight: 527.13 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CCCSc4ccccc4)CC3)c2c1
• InChI: InChI=1S/C29H35ClN2O3S/c1-35-22-10-11-27-25(19-22)24(26(30)21-31-27)9-5-12-29(20-28(33)34)13-16-32(17-14-29)15-6-18-36-23-7-3-2-4-8-23/h2-4,7-8,10-11,19,21H,5-6,9,12-18,20H2,1H3,(H,33,34)
• InChIKey: HOMOUYKMKXPVDS-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.13
LogP ≤ 5	6.96
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-phenylsulfanylpropyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid (CID 22468946) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CCCSc4ccccc4)CC3)c2c1.

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

The InChIKey is HOMOUYKMKXPVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O3S/c1-35-22-10-11-27-25(19-22)24(26(30)21-31-27)9-5-12-29(20-28(33)34)13-16-32(17-14-29)15-6-18-36-23-7-3-2-4-8-23/h2-4,7-8,10-11,19,21H,5-6,9,12-18,20H2,1H3,(H,33,34).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 527.13 g/mol, XLogP of 6.96, 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-phenylsulfanylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).