(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone

C19H28N2O2S — CID 110007829

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
SMILESCC(C)(C)Sc1cc(C(=O)N2CCC3(O)CCCCC3C2)ccn1
InChIInChI=1S/C19H28N2O2S/c1-18(2,3)24-16-12-14(7-10-20-16)17(22)21-11-9-19(23)8-5-4-6-15(19)13-21/h7,10,12,15,23H,4-6,8-9,11,13H2,1-3H3
InChIKeyBXWFJSNUPVEKSF-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.74
Rot. Bonds2

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone (PubChem CID 110007829) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
PubChem CID110007829
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
SMILESCC(C)(C)Sc1cc(C(=O)N2CCC3(O)CCCCC3C2)ccn1
InChIInChI=1S/C19H28N2O2S/c1-18(2,3)24-16-12-14(7-10-20-16)17(22)21-11-9-19(23)8-5-4-6-15(19)13-21/h7,10,12,15,23H,4-6,8-9,11,13H2,1-3H3
InChIKeyBXWFJSNUPVEKSF-UHFFFAOYSA-N
XLogP3.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone with MolForge

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Related Compounds

(2-tert-butylsulfanyl-4-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110008861
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-2-pyridinyl)methanone
CID 81104059
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone
CID 81107662
5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 104607770
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
CID 81115228
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-methylpyrazol-3-yl)methanone
CID 81098298
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-chloro-3-pyridinyl)methanone
CID 81103131
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
CID 81095354

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone (CID 110007829) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone is CC(C)(C)Sc1cc(C(=O)N2CCC3(O)CCCCC3C2)ccn1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone?
The InChIKey is BXWFJSNUPVEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-18(2,3)24-16-12-14(7-10-20-16)17(22)21-11-9-19(23)8-5-4-6-15(19)13-21/h7,10,12,15,23H,4-6,8-9,11,13H2,1-3H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone has a molecular weight of 348.51 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone is sourced from PubChem (CID 110007829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).