(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol

C20H28N2O2S — CID 155911377

IUPAC(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(c2cc(C)c3ccc(SC)cc3n2)C[C@@H]1O
InChIInChI=1S/C20H28N2O2S/c1-4-7-20(13-23)8-9-22(12-18(20)24)19-10-14(2)16-6-5-15(25-3)11-17(16)21-19/h5-6,10-11,18,23-24H,4,7-9,12-13H2,1-3H3/t18-,20+/m0/s1
InChIKeyWZTNZGCNDDGPPB-AZUAARDMSA-N
MW360.52 g/mol
LogP3.61
Rot. Bonds5

About (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol

(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol (PubChem CID 155911377) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol
PubChem CID155911377
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(c2cc(C)c3ccc(SC)cc3n2)C[C@@H]1O
InChIInChI=1S/C20H28N2O2S/c1-4-7-20(13-23)8-9-22(12-18(20)24)19-10-14(2)16-6-5-15(25-3)11-17(16)21-19/h5-6,10-11,18,23-24H,4,7-9,12-13H2,1-3H3/t18-,20+/m0/s1
InChIKeyWZTNZGCNDDGPPB-AZUAARDMSA-N
XLogP3.61
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol with MolForge

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Related Compounds

(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
CID 138385961
(3S,4R)-3-(hydroxymethyl)-1-(4-methylquinolin-2-yl)-3-propylpiperidin-4-ol
CID 155496224
(3R,4R)-4-(hydroxymethyl)-1-(3-methoxy-6-methyl-2-pyridinyl)-4-propylpiperidin-3-ol
CID 155919102
(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 157017760
(3R,4R)-4-(hydroxymethyl)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-propylpiperidin-3-ol
CID 155910929
(3S,4R)-4-(hydroxymethyl)-1-(6-propan-2-yl-2-pyridinyl)-4-propylpiperidin-3-ol
CID 134697868
(3S,4R)-4-(hydroxymethyl)-1-(1,6-naphthyridin-5-yl)-4-propylpiperidin-3-ol
CID 155915717
(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134696317
(3R,4R)-4-(hydroxymethyl)-4-propyl-1-(5-propylpyrimidin-2-yl)piperidin-3-ol
CID 155911912
(3aR,5R,6R,7aS)-2-(4-methyl-7-methylsulfanylquinolin-2-yl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645833
formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
CID 154921701
4-[4-(4-methyl-7-methylsulfanylquinolin-2-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 46994178

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol (CID 155911377) is (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol is CCC[C@]1(CO)CCN(c2cc(C)c3ccc(SC)cc3n2)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol?
The InChIKey is WZTNZGCNDDGPPB-AZUAARDMSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-4-7-20(13-23)8-9-22(12-18(20)24)19-10-14(2)16-6-5-15(25-3)11-17(16)21-19/h5-6,10-11,18,23-24H,4,7-9,12-13H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol?
(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol has a molecular weight of 360.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol is sourced from PubChem (CID 155911377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).