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

C24H28FN3OS — CID 45197840

IUPAC[1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
SMILESCSc1ccc2cc(CNCc3cccc(F)c3)c(N3CCCC(CO)C3)nc2c1
InChIInChI=1S/C24H28FN3OS/c1-30-22-8-7-19-11-20(14-26-13-17-4-2-6-21(25)10-17)24(27-23(19)12-22)28-9-3-5-18(15-28)16-29/h2,4,6-8,10-12,18,26,29H,3,5,9,13-16H2,1H3
InChIKeyLSENQMVDGGHTTF-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.59
Rot. Bonds7

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

[1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol (PubChem CID 45197840) has the molecular formula C24H28FN3OS and a molecular weight of 425.57 g/mol. Its IUPAC name is [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
PubChem CID45197840
Molecular FormulaC24H28FN3OS
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC Name[1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
SMILESCSc1ccc2cc(CNCc3cccc(F)c3)c(N3CCCC(CO)C3)nc2c1
InChIInChI=1S/C24H28FN3OS/c1-30-22-8-7-19-11-20(14-26-13-17-4-2-6-21(25)10-17)24(27-23(19)12-22)28-9-3-5-18(15-28)16-29/h2,4,6-8,10-12,18,26,29H,3,5,9,13-16H2,1H3
InChIKeyLSENQMVDGGHTTF-UHFFFAOYSA-N
XLogP4.59
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol (CID 45197840) is [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol is CSc1ccc2cc(CNCc3cccc(F)c3)c(N3CCCC(CO)C3)nc2c1.
What is the InChIKey of [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The InChIKey is LSENQMVDGGHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3OS/c1-30-22-8-7-19-11-20(14-26-13-17-4-2-6-21(25)10-17)24(27-23(19)12-22)28-9-3-5-18(15-28)16-29/h2,4,6-8,10-12,18,26,29H,3,5,9,13-16H2,1H3.
What are the key properties of [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
[1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol has a molecular weight of 425.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[(3-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 45197840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).