1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol

C28H32ClN3O2 — CID 69438329

About 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol

1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol (PubChem CID 69438329) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol.

Molecular Properties

• Compound Name: 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol
• PubChem CID: 69438329
• Molecular Formula: C28H32ClN3O2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.22
• IUPAC Name: 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol
• SMILES: COc1ccc2ncc(Cl)c(C(O)CN3C4CCC3CC(NCC=Cc3ccccc3)C4)c2c1
• InChI: InChI=1S/C28H32ClN3O2/c1-34-23-11-12-26-24(16-23)28(25(29)17-31-26)27(33)18-32-21-9-10-22(32)15-20(14-21)30-13-5-8-19-6-3-2-4-7-19/h2-8,11-12,16-17,20-22,27,30,33H,9-10,13-15,18H2,1H3
• InChIKey: FWZVPUUXOCQYDQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 57.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol?

The IUPAC name of 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol (CID 69438329) is 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol.

What is the SMILES notation for 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol?

The canonical SMILES for 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol is COc1ccc2ncc(Cl)c(C(O)CN3C4CCC3CC(NCC=Cc3ccccc3)C4)c2c1.

What is the InChIKey of 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol?

The InChIKey is FWZVPUUXOCQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-34-23-11-12-26-24(16-23)28(25(29)17-31-26)27(33)18-32-21-9-10-22(32)15-20(14-21)30-13-5-8-19-6-3-2-4-7-19/h2-8,11-12,16-17,20-22,27,30,33H,9-10,13-15,18H2,1H3.

What are the key properties of 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol?

1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol has a molecular weight of 478.04 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[3-(3-phenylprop-2-enylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethanol is sourced from PubChem (CID 69438329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).