[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

C28H30ClFN2O2 — CID 22469252

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 22469252) has the molecular formula C28H30ClFN2O2 and a molecular weight of 481.01 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• PubChem CID: 22469252
• Molecular Formula: C28H30ClFN2O2
• Molecular Weight: 481.01 g/mol
• Exact Mass: 480.20
• IUPAC Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4ccc(F)cc4)CC3)c2c1
• InChI: InChI=1S/C28H30ClFN2O2/c1-34-23-10-11-27-25(18-23)24(26(29)19-31-27)5-2-12-28(20-33)13-16-32(17-14-28)15-3-4-21-6-8-22(30)9-7-21/h6-11,18-19,33H,2,5,12-17,20H2,1H3
• InChIKey: BEKOSEDPVFGJQN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.01
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 22469252) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4ccc(F)cc4)CC3)c2c1.

What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The InChIKey is BEKOSEDPVFGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O2/c1-34-23-10-11-27-25(18-23)24(26(29)19-31-27)5-2-12-28(20-33)13-16-32(17-14-28)15-3-4-21-6-8-22(30)9-7-21/h6-11,18-19,33H,2,5,12-17,20H2,1H3.

What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 481.01 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22469252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).