[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol

C27H33ClFN3O2 — CID 22468691

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

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol (PubChem CID 22468691) has the molecular formula C27H33ClFN3O2 and a molecular weight of 486.03 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol
• PubChem CID: 22468691
• Molecular Formula: C27H33ClFN3O2
• Molecular Weight: 486.03 g/mol
• Exact Mass: 485.22
• IUPAC Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCc4ccncc4)CC3)c2c1
• InChI: InChI=1S/C27H33ClFN3O2/c1-34-21-4-5-25-22(17-21)26(23(28)18-31-25)24(29)6-9-27(19-33)10-15-32(16-11-27)14-2-3-20-7-12-30-13-8-20/h4-5,7-8,12-13,17-18,24,33H,2-3,6,9-11,14-16,19H2,1H3
• InChIKey: WEMGLISIBWQHFA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.03
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol?

The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol (CID 22468691) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol.

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

The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CCCc4ccncc4)CC3)c2c1.

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

The InChIKey is WEMGLISIBWQHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O2/c1-34-21-4-5-25-22(17-21)26(23(28)18-31-25)24(29)6-9-27(19-33)10-15-32(16-11-27)14-2-3-20-7-12-30-13-8-20/h4-5,7-8,12-13,17-18,24,33H,2-3,6,9-11,14-16,19H2,1H3.

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

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol has a molecular weight of 486.03 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22468691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).