7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

C21H24N2O3S — CID 110424374

IUPAC7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCc1ccccc1S(=O)(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C21H24N2O3S/c1-15-8-4-7-11-19(15)27(25,26)22-12-18-16-9-5-6-10-17(16)21(2,3)14-23(18)20(24)13-22/h4-11,18H,12-14H2,1-3H3
InChIKeyORCXNVHWGIPWFY-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.86
Rot. Bonds2

About 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110424374) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110424374
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCc1ccccc1S(=O)(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C21H24N2O3S/c1-15-8-4-7-11-19(15)27(25,26)22-12-18-16-9-5-6-10-17(16)21(2,3)14-23(18)20(24)13-22/h4-11,18H,12-14H2,1-3H3
InChIKeyORCXNVHWGIPWFY-UHFFFAOYSA-N
XLogP2.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110424374) is 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is Cc1ccccc1S(=O)(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1.
What is the InChIKey of 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is ORCXNVHWGIPWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15-8-4-7-11-19(15)27(25,26)22-12-18-16-9-5-6-10-17(16)21(2,3)14-23(18)20(24)13-22/h4-11,18H,12-14H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 384.50 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110424374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).