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

C17H18N2O3 — CID 118714130

IUPAC(11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CC(C(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)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/t15-/m1/s1
InChIKeyPVXQOSKTFWLQSI-OAHLLOKOSA-N
MW298.34 g/mol
LogP0.93
Rot. Bonds1

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

(11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 118714130) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID118714130
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CC(C(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)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/t15-/m1/s1
InChIKeyPVXQOSKTFWLQSI-OAHLLOKOSA-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

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

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
Epsiprantel
CID 72026
2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
CID 3104910
Praziquantel, (S)-
CID 1917817
(2S)-2-amino-2-cyclohexyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 23646027
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 4968817
2-[(1-Phenylmethyl-4-piperidyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline
CID 14405661
(S)-4-phenyl-1-(3-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-2(1H)-yl)butan-1-one
CID 44358443
rac-1,2,3,6,7,11b-Hexahydro-2-[(4-oxocyclohexyl)carbonyl]-4H-pyrazino[2,1-a]isoquinolin-4-one
CID 13368692
Didehydro praziquantel
CID 20345828
2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095180

Frequently Asked Questions

What is the IUPAC name of (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 118714130) is (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CC(C(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)C1.
What is the InChIKey of (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is PVXQOSKTFWLQSI-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(11bS)-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 (11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 118714130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).