(11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

C14H18N2O2 — CID 11630147

IUPAC(11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C14H18N2O2/c1-2-18-13-5-3-4-11-12(13)8-10-9-15-6-7-16(10)14(11)17/h3-5,10,15H,2,6-9H2,1H3/t10-/m1/s1
InChIKeyHIRAHSKWRNEADM-SNVBAGLBSA-N
MW246.31 g/mol
LogP1.06
Rot. Bonds2

About (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

(11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11630147) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
PubChem CID11630147
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
SMILESCCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIInChI=1S/C14H18N2O2/c1-2-18-13-5-3-4-11-12(13)8-10-9-15-6-7-16(10)14(11)17/h3-5,10,15H,2,6-9H2,1H3/t10-/m1/s1
InChIKeyHIRAHSKWRNEADM-SNVBAGLBSA-N
XLogP1.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one (CID 11630147) is (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is CCOc1cccc2c1C[C@@H]1CNCCN1C2=O.
What is the InChIKey of (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is HIRAHSKWRNEADM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-18-13-5-3-4-11-12(13)8-10-9-15-6-7-16(10)14(11)17/h3-5,10,15H,2,6-9H2,1H3/t10-/m1/s1.
What are the key properties of (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one?
(11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 246.31 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-10-ethoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11630147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).