(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C21H24N2O4S — CID 51711412

IUPAC(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1
InChIInChI=1S/C21H24N2O4S/c1-14-10-19(27-3)20(11-15(14)2)28(25,26)22-12-18-17-7-5-4-6-16(17)8-9-23(18)21(24)13-22/h4-7,10-11,18H,8-9,12-13H2,1-3H3/t18-/m1/s1
InChIKeyJCXUAHHKRJCTQK-GOSISDBHSA-N
MW400.50 g/mol
LogP2.44
Rot. Bonds3

About (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 51711412) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID51711412
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1
InChIInChI=1S/C21H24N2O4S/c1-14-10-19(27-3)20(11-15(14)2)28(25,26)22-12-18-17-7-5-4-6-16(17)8-9-23(18)21(24)13-22/h4-7,10-11,18H,8-9,12-13H2,1-3H3/t18-/m1/s1
InChIKeyJCXUAHHKRJCTQK-GOSISDBHSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 52985592
(11bS)-2-(3,4-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709754
(11bR)-2-(4-methoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709753
(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709796
(11bS)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51618393
(11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711405
(11bR)-2-(4-propan-2-ylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709763
(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709795
(11bS)-2-(4-ethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709792
(11bR)-2-(1,3-benzodioxol-5-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709771
2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 52985586
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852

Frequently Asked Questions

What is the IUPAC name of (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 51711412) is (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is COc1cc(C)c(C)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1.
What is the InChIKey of (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is JCXUAHHKRJCTQK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-10-19(27-3)20(11-15(14)2)28(25,26)22-12-18-17-7-5-4-6-16(17)8-9-23(18)21(24)13-22/h4-7,10-11,18H,8-9,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 400.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-2-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 51711412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).