N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine

C17H23N3S — CID 106445253

IUPACN-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc2cnccc12)C1CSCCN1C
InChIInChI=1S/C17H23N3S/c1-3-19-17(16-12-21-10-9-20(16)2)15-6-4-5-13-11-18-8-7-14(13)15/h4-8,11,16-17,19H,3,9-10,12H2,1-2H3
InChIKeyXISIYBPRFUOOFS-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.93
Rot. Bonds4

About N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine

N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine (PubChem CID 106445253) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine
PubChem CID106445253
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc2cnccc12)C1CSCCN1C
InChIInChI=1S/C17H23N3S/c1-3-19-17(16-12-21-10-9-20(16)2)15-6-4-5-13-11-18-8-7-14(13)15/h4-8,11,16-17,19H,3,9-10,12H2,1-2H3
InChIKeyXISIYBPRFUOOFS-UHFFFAOYSA-N
XLogP2.93
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(4-methylthiomorpholin-3-yl)-1-naphthalen-1-ylmethanamine
CID 106444807
N-[(2,2-dimethylcyclopropyl)-isoquinolin-5-ylmethyl]ethanamine
CID 107004399
N-[(4-methylthiomorpholin-3-yl)-quinolin-3-ylmethyl]ethanamine
CID 106445061
N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
CID 65352590
N-[(2,5-dichlorophenyl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444998
(4-methylthiomorpholin-3-yl)-naphthalen-1-ylmethanamine
CID 106444468
N-[(4-methylthiomorpholin-3-yl)-pyrazin-2-ylmethyl]propan-1-amine
CID 106445473
N-[isoquinolin-5-yl(pyridazin-4-yl)methyl]ethanamine
CID 105143467
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444980
N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine
CID 102803545
N-[(2-fluoro-3-methoxyphenyl)-(4-methylthiomorpholin-3-yl)methyl]propan-1-amine
CID 106445454
N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 103143700

Frequently Asked Questions

What is the IUPAC name of N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
The IUPAC name of N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine (CID 106445253) is N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
The canonical SMILES for N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine is CCNC(c1cccc2cnccc12)C1CSCCN1C.
What is the InChIKey of N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
The InChIKey is XISIYBPRFUOOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-3-19-17(16-12-21-10-9-20(16)2)15-6-4-5-13-11-18-8-7-14(13)15/h4-8,11,16-17,19H,3,9-10,12H2,1-2H3.
What are the key properties of N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine has a molecular weight of 301.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine is sourced from PubChem (CID 106445253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).