(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

C15H20N2O — CID 58911653

IUPAC(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C15H20N2O/c1-3-11-6-10(2)14-12(7-11)8-13-9-16-4-5-17(13)15(14)18/h6-7,13,16H,3-5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyJIMJRRKWNUZDBN-CYBMUJFWSA-N
MW244.34 g/mol
LogP1.53
Rot. Bonds1

About (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 58911653) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID58911653
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C15H20N2O/c1-3-11-6-10(2)14-12(7-11)8-13-9-16-4-5-17(13)15(14)18/h6-7,13,16H,3-5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyJIMJRRKWNUZDBN-CYBMUJFWSA-N
XLogP1.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 58911653) is (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is CCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O.
What is the InChIKey of (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is JIMJRRKWNUZDBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-11-6-10(2)14-12(7-11)8-13-9-16-4-5-17(13)15(14)18/h6-7,13,16H,3-5,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 244.34 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-9-ethyl-7-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 58911653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).