[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol

C29H36ClFN2O3S — CID 22470225

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol (PubChem CID 22470225) has the molecular formula C29H36ClFN2O3S and a molecular weight of 547.14 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol
• PubChem CID: 22470225
• Molecular Formula: C29H36ClFN2O3S
• Molecular Weight: 547.14 g/mol
• Exact Mass: 546.21
• IUPAC Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol
• SMILES: COc1ccc(SCCCN2CCC(CO)(CCC(F)c3c(Cl)cnc4ccc(OC)cc34)CC2)cc1
• InChI: InChI=1S/C29H36ClFN2O3S/c1-35-21-4-7-23(8-5-21)37-17-3-14-33-15-12-29(20-34,13-16-33)11-10-26(31)28-24-18-22(36-2)6-9-27(24)32-19-25(28)30/h4-9,18-19,26,34H,3,10-17,20H2,1-2H3
• InChIKey: SFNHGBSKJAVMJW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.14
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
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 [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol (CID 22470225) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol is COc1ccc(SCCCN2CCC(CO)(CCC(F)c3c(Cl)cnc4ccc(OC)cc34)CC2)cc1.

What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol?

The InChIKey is SFNHGBSKJAVMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN2O3S/c1-35-21-4-7-23(8-5-21)37-17-3-14-33-15-12-29(20-34,13-16-33)11-10-26(31)28-24-18-22(36-2)6-9-27(24)32-19-25(28)30/h4-9,18-19,26,34H,3,10-17,20H2,1-2H3.

What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol?

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol has a molecular weight of 547.14 g/mol, XLogP of 6.95, 12 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)-3-fluoropropyl]-1-[3-(4-methoxyphenyl)sulfanylpropyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).