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

C13H16N2O — CID 11148641

IUPAC(3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESC[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIInChI=1S/C13H16N2O/c1-9-8-15-11(7-14-9)6-10-4-2-3-5-12(10)13(15)16/h2-5,9,11,14H,6-8H2,1H3/t9-,11+/m0/s1
InChIKeyAELIJLHYRIRWPT-GXSJLCMTSA-N
MW216.28 g/mol
LogP1.05
Rot. Bonds

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

(3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11148641) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11148641
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESC[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIInChI=1S/C13H16N2O/c1-9-8-15-11(7-14-9)6-10-4-2-3-5-12(10)13(15)16/h2-5,9,11,14H,6-8H2,1H3/t9-,11+/m0/s1
InChIKeyAELIJLHYRIRWPT-GXSJLCMTSA-N
XLogP1.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-Benzoylpiperazine
CID 762654
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
N-(1-(Phenylmethyl)-4-piperidinyl)benzamide
CID 40598
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
N-(2-(Diethylamino)ethyl)benzamide
CID 19400
N-(2-(Dimethylamino)ethyl)benzamide
CID 113158
(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 688344
N-4-Piperidylbenzamide
CID 118120
N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
CID 702493
8-Fluoro-2-(3-Piperidin-1-Ylpropanoyl)-1,3,4,5-Tetrahydrobenzo[c][1,6]naphthyridin-6(2h)-One
CID 9924905

Frequently Asked Questions

What is the IUPAC name of (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11148641) is (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is C[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1.
What is the InChIKey of (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is AELIJLHYRIRWPT-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-8-15-11(7-14-9)6-10-4-2-3-5-12(10)13(15)16/h2-5,9,11,14H,6-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 216.28 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11148641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).