3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione

C12H12N2O2 — CID 67639166

IUPAC3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1NCC(=O)N2CC3CC=CC=C3C=C12
InChIInChI=1S/C12H12N2O2/c15-11-6-13-12(16)10-5-8-3-1-2-4-9(8)7-14(10)11/h1-3,5,9H,4,6-7H2,(H,13,16)
InChIKeyAPQBRXBKOFANQJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.34
Rot. Bonds

About 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione

3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 67639166) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID67639166
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1NCC(=O)N2CC3CC=CC=C3C=C12
InChIInChI=1S/C12H12N2O2/c15-11-6-13-12(16)10-5-8-3-1-2-4-9(8)7-14(10)11/h1-3,5,9H,4,6-7H2,(H,13,16)
InChIKeyAPQBRXBKOFANQJ-UHFFFAOYSA-N
XLogP0.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione (CID 67639166) is 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione is O=C1NCC(=O)N2CC3CC=CC=C3C=C12.
What is the InChIKey of 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is APQBRXBKOFANQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-11-6-13-12(16)10-5-8-3-1-2-4-9(8)7-14(10)11/h1-3,5,9H,4,6-7H2,(H,13,16).
What are the key properties of 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 216.24 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6a,7-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 67639166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).