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

C13H16N2O — CID 11171955

IUPAC(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESC[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C13H16N2O/c1-9-10-4-2-3-5-11(10)13(16)15-7-6-14-8-12(9)15/h2-5,9,12,14H,6-8H2,1H3/t9-,12+/m1/s1
InChIKeyOYBHRGMWPCZYQN-SKDRFNHKSA-N
MW216.28 g/mol
LogP1.22
Rot. Bonds

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

(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11171955) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11171955
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESC[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12
InChIInChI=1S/C13H16N2O/c1-9-10-4-2-3-5-11(10)13(16)15-7-6-14-8-12(9)15/h2-5,9,12,14H,6-8H2,1H3/t9-,12+/m1/s1
InChIKeyOYBHRGMWPCZYQN-SKDRFNHKSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
Palonosetron, (3aR)-
CID 148211
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
(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 688344
N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
CID 702493
1'-(cis-4-Isopropylcyclohexyl)-1,2-dihydro-3H-spiro[isoquinoline-4,4'-piperidin]-3-one
CID 24776407
N-{2-[4-(1,2,3,4-Tetrahydro-naphthalen-1-yl)-piperazin-1-yl]-ethyl}-benzamide
CID 9998826
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 18988173

Frequently Asked Questions

What is the IUPAC name of (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11171955) is (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is C[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12.
What is the InChIKey of (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is OYBHRGMWPCZYQN-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-10-4-2-3-5-11(10)13(16)15-7-6-14-8-12(9)15/h2-5,9,12,14H,6-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11R,11aR)-11-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 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).