phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate

C19H18N2O3 — CID 13368687

IUPACphenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C19H18N2O3/c22-18-13-20(19(23)24-15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2
InChIKeyBKJHJYVSVMGAGW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.63
Rot. Bonds1

About phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate

phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate (PubChem CID 13368687) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namephenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
PubChem CID13368687
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namephenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESO=C(Oc1ccccc1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C19H18N2O3/c22-18-13-20(19(23)24-15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2
InChIKeyBKJHJYVSVMGAGW-UHFFFAOYSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992
(11bS)-2-(3,3-diphenylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711390
(11bR)-2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 89398666
2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46916809
(11bR)-2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51419535
2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46885790
2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110633044
(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118081896
2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110355022
(11bS)-2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 66549522
(12bS)-2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 73415932
2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 134419783

Frequently Asked Questions

What is the IUPAC name of phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate (CID 13368687) is phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate is O=C(Oc1ccccc1)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is BKJHJYVSVMGAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18-13-20(19(23)24-15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2.
What are the key properties of phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate?
phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 13368687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).