N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine

C17H22N2OS — CID 103143700

IUPACN-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc2ccncc12)C1CSCCO1
InChIInChI=1S/C17H22N2OS/c1-2-7-19-17(16-12-21-10-9-20-16)14-5-3-4-13-6-8-18-11-15(13)14/h3-6,8,11,16-17,19H,2,7,9-10,12H2,1H3
InChIKeyVXSMCRXTURRNEN-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.41
Rot. Bonds5

About N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine

N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine (PubChem CID 103143700) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine
PubChem CID103143700
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc2ccncc12)C1CSCCO1
InChIInChI=1S/C17H22N2OS/c1-2-7-19-17(16-12-21-10-9-20-16)14-5-3-4-13-6-8-18-11-15(13)14/h3-6,8,11,16-17,19H,2,7,9-10,12H2,1H3
InChIKeyVXSMCRXTURRNEN-UHFFFAOYSA-N
XLogP3.41
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethoxyphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79968791
1-(1,4-dithian-2-yl)-1-isoquinolin-8-yl-N-methylmethanamine
CID 103143696
N-[1,4-oxathian-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79963660
N-[(4-fluoro-2-methylphenyl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 79963662
1-isoquinolin-8-yl-2-methyl-N-propylpropan-1-amine
CID 103135847
[isoquinolin-8-yl(oxolan-2-yl)methyl]hydrazine
CID 103140218
N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
CID 65352590
N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 103137707
N-[isoquinolin-8-yl-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 103137787
N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine
CID 103136300
1-isoquinolin-8-yl-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 103136814
N-[isoquinolin-8-yl-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 103137746

Frequently Asked Questions

What is the IUPAC name of N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine (CID 103143700) is N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine is CCCNC(c1cccc2ccncc12)C1CSCCO1.
What is the InChIKey of N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine?
The InChIKey is VXSMCRXTURRNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-7-19-17(16-12-21-10-9-20-16)14-5-3-4-13-6-8-18-11-15(13)14/h3-6,8,11,16-17,19H,2,7,9-10,12H2,1H3.
What are the key properties of N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine?
N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine has a molecular weight of 302.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 103143700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).