(11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

C13H16N2O2 — CID 11313985

IUPAC(11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIInChI=1S/C13H16N2O2/c1-17-11-3-2-9-6-10-8-14-4-5-15(10)13(16)12(9)7-11/h2-3,7,10,14H,4-6,8H2,1H3/t10-/m1/s1
InChIKeyJXMPAYPDNCDBDU-SNVBAGLBSA-N
MW232.28 g/mol
LogP0.67
Rot. Bonds1

About (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

(11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11313985) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11313985
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIInChI=1S/C13H16N2O2/c1-17-11-3-2-9-6-10-8-14-4-5-15(10)13(16)12(9)7-11/h2-3,7,10,14H,4-6,8H2,1H3/t10-/m1/s1
InChIKeyJXMPAYPDNCDBDU-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)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11313985) is (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is COc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2.
What is the InChIKey of (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is JXMPAYPDNCDBDU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-11-3-2-9-6-10-8-14-4-5-15(10)13(16)12(9)7-11/h2-3,7,10,14H,4-6,8H2,1H3/t10-/m1/s1.
What are the key properties of (11aR)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-8-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)-8-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11313985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).