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

C13H16N2O — CID 11206703

IUPAC(4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESC[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIInChI=1S/C13H16N2O/c1-9-7-14-8-11-6-10-4-2-3-5-12(10)13(16)15(9)11/h2-5,9,11,14H,6-8H2,1H3/t9-,11-/m1/s1
InChIKeyWDTWEKIOAKMJSH-MWLCHTKSSA-N
MW216.28 g/mol
LogP1.05
Rot. Bonds

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

(4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11206703) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11206703
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESC[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIInChI=1S/C13H16N2O/c1-9-7-14-8-11-6-10-4-2-3-5-12(10)13(16)15(9)11/h2-5,9,11,14H,6-8H2,1H3/t9-,11-/m1/s1
InChIKeyWDTWEKIOAKMJSH-MWLCHTKSSA-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

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Frequently Asked Questions

What is the IUPAC name of (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11206703) is (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is C[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21.
What is the InChIKey of (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is WDTWEKIOAKMJSH-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-7-14-8-11-6-10-4-2-3-5-12(10)13(16)15(9)11/h2-5,9,11,14H,6-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(4R,11aR)-4-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 (4R,11aR)-4-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11206703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).