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

C24H28FN3OS — CID 45166031

IUPAC[1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
SMILESCSc1ccc2cc(CNCc3ccccc3F)c(N3CCCC(CO)C3)nc2c1
InChIInChI=1S/C24H28FN3OS/c1-30-21-9-8-18-11-20(14-26-13-19-6-2-3-7-22(19)25)24(27-23(18)12-21)28-10-4-5-17(15-28)16-29/h2-3,6-9,11-12,17,26,29H,4-5,10,13-16H2,1H3
InChIKeyPWDCBZDSFFSUKL-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.59
Rot. Bonds7

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

[1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol (PubChem CID 45166031) has the molecular formula C24H28FN3OS and a molecular weight of 425.57 g/mol. Its IUPAC name is [1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
PubChem CID45166031
Molecular FormulaC24H28FN3OS
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC Name[1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol
SMILESCSc1ccc2cc(CNCc3ccccc3F)c(N3CCCC(CO)C3)nc2c1
InChIInChI=1S/C24H28FN3OS/c1-30-21-9-8-18-11-20(14-26-13-19-6-2-3-7-22(19)25)24(27-23(18)12-21)28-10-4-5-17(15-28)16-29/h2-3,6-9,11-12,17,26,29H,4-5,10,13-16H2,1H3
InChIKeyPWDCBZDSFFSUKL-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-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol (CID 45166031) is [1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol is CSc1ccc2cc(CNCc3ccccc3F)c(N3CCCC(CO)C3)nc2c1.
What is the InChIKey of [1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
The InChIKey is PWDCBZDSFFSUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3OS/c1-30-21-9-8-18-11-20(14-26-13-19-6-2-3-7-22(19)25)24(27-23(18)12-21)28-10-4-5-17(15-28)16-29/h2-3,6-9,11-12,17,26,29H,4-5,10,13-16H2,1H3.
What are the key properties of [1-[3-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol?
[1-[3-[[(2-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-[[(2-fluorophenyl)methylamino]methyl]-7-methylsulfanylquinolin-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 45166031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).