4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid

C26H29ClFN3O3S — CID 22597973

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 22597973) has the molecular formula C26H29ClFN3O3S and a molecular weight of 518.05 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid
• PubChem CID: 22597973
• Molecular Formula: C26H29ClFN3O3S
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.16
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4cc(F)ccn4)CC3C(=O)O)c2c1
• InChI: InChI=1S/C26H29ClFN3O3S/c1-34-19-5-6-24-21(14-19)20(23(27)15-30-24)4-2-3-17-8-10-31(16-22(17)26(32)33)11-12-35-25-13-18(28)7-9-29-25/h5-7,9,13-15,17,22H,2-4,8,10-12,16H2,1H3,(H,32,33)
• InChIKey: VYAAHCAAZUKFKI-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid (CID 22597973) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid is COc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4cc(F)ccn4)CC3C(=O)O)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid?

The InChIKey is VYAAHCAAZUKFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O3S/c1-34-19-5-6-24-21(14-19)20(23(27)15-30-24)4-2-3-17-8-10-31(16-22(17)26(32)33)11-12-35-25-13-18(28)7-9-29-25/h5-7,9,13-15,17,22H,2-4,8,10-12,16H2,1H3,(H,32,33).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 518.05 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22597973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).