4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid

C29H35ClN2O5S — CID 22469917

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid (PubChem CID 22469917) has the molecular formula C29H35ClN2O5S and a molecular weight of 559.13 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
• PubChem CID: 22469917
• Molecular Formula: C29H35ClN2O5S
• Molecular Weight: 559.13 g/mol
• Exact Mass: 558.20
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCCSc4ccccc4OC)CC3)c2c1
• InChI: InChI=1S/C29H35ClN2O5S/c1-36-20-8-9-23-21(18-20)27(22(30)19-31-23)24(33)10-11-29(28(34)35)12-15-32(16-13-29)14-5-17-38-26-7-4-3-6-25(26)37-2/h3-4,6-9,18-19,24,33H,5,10-17H2,1-2H3,(H,34,35)
• InChIKey: OXQODYWTJLQNGV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid (CID 22469917) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCCSc4ccccc4OC)CC3)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?

The InChIKey is OXQODYWTJLQNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O5S/c1-36-20-8-9-23-21(18-20)27(22(30)19-31-23)24(33)10-11-29(28(34)35)12-15-32(16-13-29)14-5-17-38-26-7-4-3-6-25(26)37-2/h3-4,6-9,18-19,24,33H,5,10-17H2,1-2H3,(H,34,35).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid has a molecular weight of 559.13 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22469917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).