5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol

C21H22N2OS — CID 2883218

IUPAC5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESOc1c(CN2CCCC2)cc(CSc2ccccc2)c2cccnc12
InChIInChI=1S/C21H22N2OS/c24-21-16(14-23-11-4-5-12-23)13-17(19-9-6-10-22-20(19)21)15-25-18-7-2-1-3-8-18/h1-3,6-10,13,24H,4-5,11-12,14-15H2
InChIKeyXYEDWXQGLYAIOO-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.83
Rot. Bonds5

About 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol

5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (PubChem CID 2883218) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
PubChem CID2883218
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESOc1c(CN2CCCC2)cc(CSc2ccccc2)c2cccnc12
InChIInChI=1S/C21H22N2OS/c24-21-16(14-23-11-4-5-12-23)13-17(19-9-6-10-22-20(19)21)15-25-18-7-2-1-3-8-18/h1-3,6-10,13,24H,4-5,11-12,14-15H2
InChIKeyXYEDWXQGLYAIOO-UHFFFAOYSA-N
XLogP4.83
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (CID 2883218) is 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is Oc1c(CN2CCCC2)cc(CSc2ccccc2)c2cccnc12.
What is the InChIKey of 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The InChIKey is XYEDWXQGLYAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-21-16(14-23-11-4-5-12-23)13-17(19-9-6-10-22-20(19)21)15-25-18-7-2-1-3-8-18/h1-3,6-10,13,24H,4-5,11-12,14-15H2.
What are the key properties of 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol has a molecular weight of 350.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 2883218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).