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

C13H16N2O2 — CID 11416698

IUPAC(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C13H16N2O2/c1-17-11-2-3-12-9(7-11)6-10-8-14-4-5-15(10)13(12)16/h2-3,7,10,14H,4-6,8H2,1H3/t10-/m1/s1
InChIKeyARGOOWZEEGWQMW-SNVBAGLBSA-N
MW232.28 g/mol
LogP0.67
Rot. Bonds1

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

(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11416698) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11416698
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C13H16N2O2/c1-17-11-2-3-12-9(7-11)6-10-8-14-4-5-15(10)13(12)16/h2-3,7,10,14H,4-6,8H2,1H3/t10-/m1/s1
InChIKeyARGOOWZEEGWQMW-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)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one with MolForge

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Related Compounds

Sar-407899
CID 15604510
3,4-dihydro-5-(4-(1-piperidinyl)butoxy)-1(2H)-isoquinolinone
CID 9948349
4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile
CID 25218020
Sicdvfqigzixso-uhfffaoysa-
CID 10759138
YM-758
CID 9894205
7-Methoxy-3,4-dihydroisoquinolin-1(2H)-one
CID 13521672
N-[2-(Diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 4617502
N-(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-4-methoxy-benzamide
CID 3218086
6-(1-Propan-2-ylpiperidin-4-yl)oxy-2-(1-propan-2-ylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one
CID 127036598
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methoxybenzamide
CID 2576233
3-Methoxy-N-(9-propyl-9-aza-bicyclo[3.3.1]non-3-yl)-benzamide
CID 3217973
4-methoxy-N-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethyl}benzamide
CID 2766050

Frequently Asked Questions

What is the IUPAC name of (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11416698) is (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is COc1ccc2c(c1)C[C@@H]1CNCCN1C2=O.
What is the InChIKey of (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is ARGOOWZEEGWQMW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-11-2-3-12-9(7-11)6-10-8-14-4-5-15(10)13(12)16/h2-3,7,10,14H,4-6,8H2,1H3/t10-/m1/s1.
What are the key properties of (11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-9-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)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11416698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).