2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol

C25H30FN3O3 — CID 23723757

About 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 23723757) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 23723757
• Molecular Formula: C25H30FN3O3
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.23
• IUPAC Name: 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1cc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc(OC)c1
• InChI: InChI=1S/C25H30FN3O3/c1-31-23-11-18(12-24(14-23)32-2)15-29-9-8-28(17-22(29)7-10-30)16-21-5-3-19-13-20(26)4-6-25(19)27-21/h3-6,11-14,22,30H,7-10,15-17H2,1-2H3
• InChIKey: LMVUEXWZMCTHIB-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 58.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol (CID 23723757) is 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc(OC)c1.

What is the InChIKey of 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol?

The InChIKey is LMVUEXWZMCTHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-31-23-11-18(12-24(14-23)32-2)15-29-9-8-28(17-22(29)7-10-30)16-21-5-3-19-13-20(26)4-6-25(19)27-21/h3-6,11-14,22,30H,7-10,15-17H2,1-2H3.

What are the key properties of 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol?

2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 439.53 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 23723757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).