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

C22H26N2O4S — CID 52985592

IUPAC2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCOc1cc(C)c(S(=O)(=O)N2CC(=O)N3CCc4ccccc4C3C2)cc1C
InChIInChI=1S/C22H26N2O4S/c1-4-28-20-11-16(3)21(12-15(20)2)29(26,27)23-13-19-18-8-6-5-7-17(18)9-10-24(19)22(25)14-23/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3
InChIKeyYGWPQAMCXPSJNJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.83
Rot. Bonds4

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

2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 52985592) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID52985592
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCOc1cc(C)c(S(=O)(=O)N2CC(=O)N3CCc4ccccc4C3C2)cc1C
InChIInChI=1S/C22H26N2O4S/c1-4-28-20-11-16(3)21(12-15(20)2)29(26,27)23-13-19-18-8-6-5-7-17(18)9-10-24(19)22(25)14-23/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3
InChIKeyYGWPQAMCXPSJNJ-UHFFFAOYSA-N
XLogP2.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 52985592) is 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CCOc1cc(C)c(S(=O)(=O)N2CC(=O)N3CCc4ccccc4C3C2)cc1C.
What is the InChIKey of 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is YGWPQAMCXPSJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-28-20-11-16(3)21(12-15(20)2)29(26,27)23-13-19-18-8-6-5-7-17(18)9-10-24(19)22(25)14-23/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3.
What are the key properties of 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 414.53 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 52985592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).