1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one

C16H22N2O3S — CID 110629480

IUPAC1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)11-7-16(19)18-10-9-17-8-6-13-4-2-3-5-14(13)15(17)12-18/h2-5,15H,6-12H2,1H3
InChIKeyRZZRXYCBAXYICS-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.86
Rot. Bonds3

About 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one (PubChem CID 110629480) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one
PubChem CID110629480
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)11-7-16(19)18-10-9-17-8-6-13-4-2-3-5-14(13)15(17)12-18/h2-5,15H,6-12H2,1H3
InChIKeyRZZRXYCBAXYICS-UHFFFAOYSA-N
XLogP0.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one with MolForge

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Related Compounds

1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-phenylpropan-1-one
CID 110290846
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110290878
N-butan-2-yl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxamide
CID 110629459
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 78426240
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110631963
1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
CID 135095195
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-fluorophenyl)methanone
CID 110290825
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 110629475
N-[2-(2-methoxyphenyl)ethyl]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxamide
CID 110629460
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110610609
2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one (CID 110629480) is 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCN2CCc3ccccc3C2C1.
What is the InChIKey of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is RZZRXYCBAXYICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(20,21)11-7-16(19)18-10-9-17-8-6-13-4-2-3-5-14(13)15(17)12-18/h2-5,15H,6-12H2,1H3.
What are the key properties of 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one?
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 322.43 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 110629480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).