[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol

C26H34ClN3O2S — CID 22470390

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol (PubChem CID 22470390) has the molecular formula C26H34ClN3O2S and a molecular weight of 488.10 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol
• PubChem CID: 22470390
• Molecular Formula: C26H34ClN3O2S
• Molecular Weight: 488.10 g/mol
• Exact Mass: 487.21
• IUPAC Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CCCCc4nccs4)CC3)c2c1
• InChI: InChI=1S/C26H34ClN3O2S/c1-32-20-7-8-24-22(17-20)21(23(27)18-29-24)5-4-9-26(19-31)10-14-30(15-11-26)13-3-2-6-25-28-12-16-33-25/h7-8,12,16-18,31H,2-6,9-11,13-15,19H2,1H3
• InChIKey: PELPKECXVHSNDA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.10
LogP ≤ 5	5.77
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)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol (CID 22470390) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CCCCc4nccs4)CC3)c2c1.

What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?

The InChIKey is PELPKECXVHSNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2S/c1-32-20-7-8-24-22(17-20)21(23(27)18-29-24)5-4-9-26(19-31)10-14-30(15-11-26)13-3-2-6-25-28-12-16-33-25/h7-8,12,16-18,31H,2-6,9-11,13-15,19H2,1H3.

What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol?

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol has a molecular weight of 488.10 g/mol, XLogP of 5.77, 11 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-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).