(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C20H23N3O2S — CID 134696317

IUPAC(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCSc1ccc2c(C)cc(N3C[C@@H](Cc4cc(C)no4)[C@@H](O)C3)nc2c1
InChIInChI=1S/C20H23N3O2S/c1-12-6-20(21-18-9-16(26-3)4-5-17(12)18)23-10-14(19(24)11-23)8-15-7-13(2)22-25-15/h4-7,9,14,19,24H,8,10-11H2,1-3H3/t14-,19+/m1/s1
InChIKeyJZOUNIFODNLDFS-KUHUBIRLSA-N
MW369.49 g/mol
LogP3.60
Rot. Bonds4

About (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134696317) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID134696317
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCSc1ccc2c(C)cc(N3C[C@@H](Cc4cc(C)no4)[C@@H](O)C3)nc2c1
InChIInChI=1S/C20H23N3O2S/c1-12-6-20(21-18-9-16(26-3)4-5-17(12)18)23-10-14(19(24)11-23)8-15-7-13(2)22-25-15/h4-7,9,14,19,24H,8,10-11H2,1-3H3/t14-,19+/m1/s1
InChIKeyJZOUNIFODNLDFS-KUHUBIRLSA-N
XLogP3.60
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-1-(5-chloro-2-pyridinyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134713756
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135110745
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 157017402
(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid
CID 155972381
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135087867
(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol
CID 155911377
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
[2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 135091762
(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
(3R,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol
CID 165419673
(3R,4R)-1-(6-chloro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155502098

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134696317) is (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is CSc1ccc2c(C)cc(N3C[C@@H](Cc4cc(C)no4)[C@@H](O)C3)nc2c1.
What is the InChIKey of (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is JZOUNIFODNLDFS-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-12-6-20(21-18-9-16(26-3)4-5-17(12)18)23-10-14(19(24)11-23)8-15-7-13(2)22-25-15/h4-7,9,14,19,24H,8,10-11H2,1-3H3/t14-,19+/m1/s1.
What are the key properties of (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 369.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).