1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine

C18H25N3OS — CID 143091427

IUPAC1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine
SMILESCC(N)C1CC(C)N(S(=O)c2cccc3cnccc23)CC1C
InChIInChI=1S/C18H25N3OS/c1-12-11-21(13(2)9-17(12)14(3)19)23(22)18-6-4-5-15-10-20-8-7-16(15)18/h4-8,10,12-14,17H,9,11,19H2,1-3H3
InChIKeyPOKLQAVNYQIZEX-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.95
Rot. Bonds3

About 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine

1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine (PubChem CID 143091427) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound Name1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine
PubChem CID143091427
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine
SMILESCC(N)C1CC(C)N(S(=O)c2cccc3cnccc23)CC1C
InChIInChI=1S/C18H25N3OS/c1-12-11-21(13(2)9-17(12)14(3)19)23(22)18-6-4-5-15-10-20-8-7-16(15)18/h4-8,10,12-14,17H,9,11,19H2,1-3H3
InChIKeyPOKLQAVNYQIZEX-UHFFFAOYSA-N
XLogP2.95
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine?
The IUPAC name of 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine (CID 143091427) is 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine.
What is the SMILES notation for 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine?
The canonical SMILES for 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine is CC(N)C1CC(C)N(S(=O)c2cccc3cnccc23)CC1C.
What is the InChIKey of 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine?
The InChIKey is POKLQAVNYQIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-11-21(13(2)9-17(12)14(3)19)23(22)18-6-4-5-15-10-20-8-7-16(15)18/h4-8,10,12-14,17H,9,11,19H2,1-3H3.
What are the key properties of 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine?
1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine has a molecular weight of 331.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isoquinolin-5-ylsulfinyl-2,5-dimethylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 143091427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).