1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one

C14H26N2O4S — CID 81097751

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H26N2O4S/c1-21(19,20)9-5-12(15)13(17)16-8-7-14(18)6-3-2-4-11(14)10-16/h11-12,18H,2-10,15H2,1H3
InChIKeyXYJSFZURYVTVJQ-UHFFFAOYSA-N
MW318.44 g/mol
LogP-0.10
Rot. Bonds4

About 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one (PubChem CID 81097751) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one
PubChem CID81097751
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H26N2O4S/c1-21(19,20)9-5-12(15)13(17)16-8-7-14(18)6-3-2-4-11(14)10-16/h11-12,18H,2-10,15H2,1H3
InChIKeyXYJSFZURYVTVJQ-UHFFFAOYSA-N
XLogP-0.10
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one with MolForge

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Related Compounds

(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one
CID 81104086
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107032961
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one
CID 81098154
[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 81096502
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone
CID 136534362
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one
CID 109479363
2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 103950960
2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 54989954
(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 81115363

Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one (CID 81097751) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one?
The InChIKey is XYJSFZURYVTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-21(19,20)9-5-12(15)13(17)16-8-7-14(18)6-3-2-4-11(14)10-16/h11-12,18H,2-10,15H2,1H3.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one has a molecular weight of 318.44 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 81097751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).