2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C17H18N2O3 — CID 118714128

IUPAC2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CC(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)C1
InChIInChI=1S/C17H18N2O3/c20-13-7-12(8-13)17(22)18-9-15-14-4-2-1-3-11(14)5-6-19(15)16(21)10-18/h1-4,12,15H,5-10H2
InChIKeyPVXQOSKTFWLQSI-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.93
Rot. Bonds1

About 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 118714128) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID118714128
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CC(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)C1
InChIInChI=1S/C17H18N2O3/c20-13-7-12(8-13)17(22)18-9-15-14-4-2-1-3-11(14)5-6-19(15)16(21)10-18/h1-4,12,15H,5-10H2
InChIKeyPVXQOSKTFWLQSI-UHFFFAOYSA-N
XLogP0.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 118714128) is 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CC(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)C1.
What is the InChIKey of 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is PVXQOSKTFWLQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-13-7-12(8-13)17(22)18-9-15-14-4-2-1-3-11(14)5-6-19(15)16(21)10-18/h1-4,12,15H,5-10H2.
What are the key properties of 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 298.34 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 118714128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).