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

C19H20N2O2S — CID 24795200

IUPAC2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCc1ccc([S@@](=O)N2CC(=O)N3CCc4ccccc4C3C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-14-6-8-16(9-7-14)24(23)20-12-18-17-5-3-2-4-15(17)10-11-21(18)19(22)13-20/h2-9,18H,10-13H2,1H3/t18?,24-/m1/s1
InChIKeyAKGNCZHBYIYWAZ-VCUSLETLSA-N
MW340.45 g/mol
LogP2.46
Rot. Bonds2

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

2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 24795200) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID24795200
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCc1ccc([S@@](=O)N2CC(=O)N3CCc4ccccc4C3C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-14-6-8-16(9-7-14)24(23)20-12-18-17-5-3-2-4-15(17)10-11-21(18)19(22)13-20/h2-9,18H,10-13H2,1H3/t18?,24-/m1/s1
InChIKeyAKGNCZHBYIYWAZ-VCUSLETLSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547382
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46855998
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CID 51709754
1-(4-methylphenyl)sulfinylpiperidin-4-one
CID 143482255
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711412
2-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-N-(2-phenylethyl)acetamide
CID 166177275
(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
(11bS)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51618393
2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110355022
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

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 24795200) is 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is Cc1ccc([S@@](=O)N2CC(=O)N3CCc4ccccc4C3C2)cc1.
What is the InChIKey of 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is AKGNCZHBYIYWAZ-VCUSLETLSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-14-6-8-16(9-7-14)24(23)20-12-18-17-5-3-2-4-15(17)10-11-21(18)19(22)13-20/h2-9,18H,10-13H2,1H3/t18?,24-/m1/s1.
What are the key properties of 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 340.45 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 24795200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).