[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine

C16H30N2O2S — CID 65045721

IUPAC[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine
SMILESCS(=O)(=O)C1CCCC1(CN)N1CCC2CCCCC2C1
InChIInChI=1S/C16H30N2O2S/c1-21(19,20)15-7-4-9-16(15,12-17)18-10-8-13-5-2-3-6-14(13)11-18/h13-15H,2-12,17H2,1H3
InChIKeyMZMIIECALIOABY-UHFFFAOYSA-N
MW314.50 g/mol
LogP1.79
Rot. Bonds3

About [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine

[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine (PubChem CID 65045721) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine.

Molecular Properties

Compound Name[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine
PubChem CID65045721
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine
SMILESCS(=O)(=O)C1CCCC1(CN)N1CCC2CCCCC2C1
InChIInChI=1S/C16H30N2O2S/c1-21(19,20)15-7-4-9-16(15,12-17)18-10-8-13-5-2-3-6-14(13)11-18/h13-15H,2-12,17H2,1H3
InChIKeyMZMIIECALIOABY-UHFFFAOYSA-N
XLogP1.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine with MolForge

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Related Compounds

[1-(3,4-dimethylpyrrolidin-1-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 79188215
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 79917984
[1-(3,4-dimethylpiperazin-1-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 65044902
[1-(2-cyclopentylpyrrolidin-1-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 65045419
[1-(2,6-dimethylthiomorpholin-4-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 65044750
[2-methylsulfonyl-1-(3,3,4-trimethylpiperazin-1-yl)cyclopentyl]methanamine
CID 65045007
[1-(2-ethylpyrrolidin-1-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 65045929
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine
CID 65078315
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 43620231
1-(aminomethyl)-2-methylsulfonylcyclopentan-1-amine
CID 65045771
[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,3,5-trimethylcyclohexyl]methanamine
CID 43620259
[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)cyclopropyl]methanamine
CID 106661339

Frequently Asked Questions

What is the IUPAC name of [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine?
The IUPAC name of [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine (CID 65045721) is [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine.
What is the SMILES notation for [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine?
The canonical SMILES for [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine is CS(=O)(=O)C1CCCC1(CN)N1CCC2CCCCC2C1.
What is the InChIKey of [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine?
The InChIKey is MZMIIECALIOABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-21(19,20)15-7-4-9-16(15,12-17)18-10-8-13-5-2-3-6-14(13)11-18/h13-15H,2-12,17H2,1H3.
What are the key properties of [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine?
[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine has a molecular weight of 314.50 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylsulfonylcyclopentyl]methanamine is sourced from PubChem (CID 65045721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).