[1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol

C25H30FN3OS — CID 56855606

IUPAC[1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
SMILESCSc1ccc2cc(CNCCc3cccc(F)c3)c(N3CCCC(CO)C3)nc2c1
InChIInChI=1S/C25H30FN3OS/c1-31-23-8-7-20-13-21(15-27-10-9-18-4-2-6-22(26)12-18)25(28-24(20)14-23)29-11-3-5-19(16-29)17-30/h2,4,6-8,12-14,19,27,30H,3,5,9-11,15-17H2,1H3
InChIKeyPLUDCCDAYWKXBI-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.64
Rot. Bonds8

About [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol

[1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol (PubChem CID 56855606) has the molecular formula C25H30FN3OS and a molecular weight of 439.60 g/mol. Its IUPAC name is [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
PubChem CID56855606
Molecular FormulaC25H30FN3OS
Molecular Weight439.60 g/mol
Exact Mass439.21
IUPAC Name[1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
SMILESCSc1ccc2cc(CNCCc3cccc(F)c3)c(N3CCCC(CO)C3)nc2c1
InChIInChI=1S/C25H30FN3OS/c1-31-23-8-7-20-13-21(15-27-10-9-18-4-2-6-22(26)12-18)25(28-24(20)14-23)29-11-3-5-19(16-29)17-30/h2,4,6-8,12-14,19,27,30H,3,5,9-11,15-17H2,1H3
InChIKeyPLUDCCDAYWKXBI-UHFFFAOYSA-N
XLogP4.64
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol (CID 56855606) is [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol is CSc1ccc2cc(CNCCc3cccc(F)c3)c(N3CCCC(CO)C3)nc2c1.
What is the InChIKey of [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The InChIKey is PLUDCCDAYWKXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3OS/c1-31-23-8-7-20-13-21(15-27-10-9-18-4-2-6-22(26)12-18)25(28-24(20)14-23)29-11-3-5-19(16-29)17-30/h2,4,6-8,12-14,19,27,30H,3,5,9-11,15-17H2,1H3.
What are the key properties of [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
[1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol has a molecular weight of 439.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[2-(3-fluorophenyl)ethylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 56855606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).