(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine

C16H21N3S — CID 170445980

IUPAC(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine
SMILESC[C@@H](N)C1CCN(Sc2cccc3cnccc23)CC1
InChIInChI=1S/C16H21N3S/c1-12(17)13-6-9-19(10-7-13)20-16-4-2-3-14-11-18-8-5-15(14)16/h2-5,8,11-13H,6-7,9-10,17H2,1H3/t12-/m1/s1
InChIKeyWYIFWVYXFSXHAG-GFCCVEGCSA-N
MW287.43 g/mol
LogP3.30
Rot. Bonds3

About (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine

(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine (PubChem CID 170445980) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine
PubChem CID170445980
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine
SMILESC[C@@H](N)C1CCN(Sc2cccc3cnccc23)CC1
InChIInChI=1S/C16H21N3S/c1-12(17)13-6-9-19(10-7-13)20-16-4-2-3-14-11-18-8-5-15(14)16/h2-5,8,11-13H,6-7,9-10,17H2,1H3/t12-/m1/s1
InChIKeyWYIFWVYXFSXHAG-GFCCVEGCSA-N
XLogP3.30
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine?
The IUPAC name of (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine (CID 170445980) is (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine.
What is the SMILES notation for (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine?
The canonical SMILES for (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine is C[C@@H](N)C1CCN(Sc2cccc3cnccc23)CC1.
What is the InChIKey of (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine?
The InChIKey is WYIFWVYXFSXHAG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(17)13-6-9-19(10-7-13)20-16-4-2-3-14-11-18-8-5-15(14)16/h2-5,8,11-13H,6-7,9-10,17H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine?
(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 170445980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).