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

C13H16N2O2 — CID 58911582

IUPAC(11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIInChI=1S/C13H16N2O2/c1-17-11-4-2-3-9-7-10-8-14-5-6-15(10)13(16)12(9)11/h2-4,10,14H,5-8H2,1H3/t10-/m1/s1
InChIKeySMHSRODEABPMTJ-SNVBAGLBSA-N
MW232.28 g/mol
LogP0.67
Rot. Bonds1

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

(11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 58911582) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID58911582
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIInChI=1S/C13H16N2O2/c1-17-11-4-2-3-9-7-10-8-14-5-6-15(10)13(16)12(9)11/h2-4,10,14H,5-8H2,1H3/t10-/m1/s1
InChIKeySMHSRODEABPMTJ-SNVBAGLBSA-N
XLogP0.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one with MolForge

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Related Compounds

3,4-dihydro-5-(4-(1-piperidinyl)butoxy)-1(2H)-isoquinolinone
CID 9948349
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-methoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 18988186
(+/-)-7-isopropoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11231392
(+/-)-1,3,4,10b-tetrahydro-7-methoxy-pyrazino[2,1-a]isoindol-6(2H)-one
CID 11290492
(11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11313985
N-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-methoxy-5-methyl-benzamide
CID 11338096
(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11416698
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methoxybenzamide
CID 11425459
(+/-)-1,3,4,10b-tetrahydro-7-trifluoromethoxypyrazino[2,1-a]-isoindol-6(2H)-one
CID 11448649
(11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11630147
(R)-8-ethyl-7-methoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 16115517
(11aR)-10-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 24826871

Frequently Asked Questions

What is the IUPAC name of (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 58911582) is (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is COc1cccc2c1C(=O)N1CCNC[C@H]1C2.
What is the InChIKey of (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is SMHSRODEABPMTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-11-4-2-3-9-7-10-8-14-5-6-15(10)13(16)12(9)11/h2-4,10,14H,5-8H2,1H3/t10-/m1/s1.
What are the key properties of (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 232.28 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-7-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 58911582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).