2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid

C13H14N2O3 — CID 12901798

IUPAC2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid
SMILESO=C(O)CN1CCN2C(=O)c3ccccc3C2C1
InChIInChI=1S/C13H14N2O3/c16-12(17)8-14-5-6-15-11(7-14)9-3-1-2-4-10(9)13(15)18/h1-4,11H,5-8H2,(H,16,17)
InChIKeyCVPHBHGCOYXHAC-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.58
Rot. Bonds2

About 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid

2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid (PubChem CID 12901798) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid
PubChem CID12901798
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid
SMILESO=C(O)CN1CCN2C(=O)c3ccccc3C2C1
InChIInChI=1S/C13H14N2O3/c16-12(17)8-14-5-6-15-11(7-14)9-3-1-2-4-10(9)13(15)18/h1-4,11H,5-8H2,(H,16,17)
InChIKeyCVPHBHGCOYXHAC-UHFFFAOYSA-N
XLogP0.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid?
The IUPAC name of 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid (CID 12901798) is 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid?
The canonical SMILES for 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid is O=C(O)CN1CCN2C(=O)c3ccccc3C2C1.
What is the InChIKey of 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid?
The InChIKey is CVPHBHGCOYXHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-12(17)8-14-5-6-15-11(7-14)9-3-1-2-4-10(9)13(15)18/h1-4,11H,5-8H2,(H,16,17).
What are the key properties of 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid?
2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-2-yl)acetic acid is sourced from PubChem (CID 12901798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).