7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

C17H20N2S — CID 134155852

IUPAC7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESc1csc(Cc2cccc3c2CCC2CNCCN32)c1
InChIInChI=1S/C17H20N2S/c1-3-13(11-15-4-2-10-20-15)16-7-6-14-12-18-8-9-19(14)17(16)5-1/h1-5,10,14,18H,6-9,11-12H2
InChIKeyNNRMMTGPLBXKIO-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.06
Rot. Bonds2

About 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (PubChem CID 134155852) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.

Molecular Properties

Compound Name7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
PubChem CID134155852
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESc1csc(Cc2cccc3c2CCC2CNCCN32)c1
InChIInChI=1S/C17H20N2S/c1-3-13(11-15-4-2-10-20-15)16-7-6-14-12-18-8-9-19(14)17(16)5-1/h1-5,10,14,18H,6-9,11-12H2
InChIKeyNNRMMTGPLBXKIO-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The IUPAC name of 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (CID 134155852) is 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.
What is the SMILES notation for 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The canonical SMILES for 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is c1csc(Cc2cccc3c2CCC2CNCCN32)c1.
What is the InChIKey of 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The InChIKey is NNRMMTGPLBXKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-3-13(11-15-4-2-10-20-15)16-7-6-14-12-18-8-9-19(14)17(16)5-1/h1-5,10,14,18H,6-9,11-12H2.
What are the key properties of 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline has a molecular weight of 284.43 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is sourced from PubChem (CID 134155852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).