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

C13H16N2O — CID 11324968

IUPAC(11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C13H16N2O/c1-9-2-3-12-10(6-9)7-11-8-14-4-5-15(11)13(12)16/h2-3,6,11,14H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyIKMJAJWWCYQNSA-LLVKDONJSA-N
MW216.28 g/mol
LogP0.97
Rot. Bonds

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

(11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11324968) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11324968
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C13H16N2O/c1-9-2-3-12-10(6-9)7-11-8-14-4-5-15(11)13(12)16/h2-3,6,11,14H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyIKMJAJWWCYQNSA-LLVKDONJSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (11aR)-9-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
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
Palonosetron, (3aR)-
CID 148211
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
Naphthalenediimide
CID 157464
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
CID 702493
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
Substituted Benzamide Derivative, 2
CID 44236114

Frequently Asked Questions

What is the IUPAC name of (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11324968) is (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O.
What is the InChIKey of (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is IKMJAJWWCYQNSA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-2-3-12-10(6-9)7-11-8-14-4-5-15(11)13(12)16/h2-3,6,11,14H,4-5,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-9-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 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-9-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11324968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).