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

C23H26N2O4 — CID 110424284

IUPAC2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1ccc(C(=O)N2CC(=O)N3CC(C)(C)c4ccccc4C3C2)cc1OC
InChIInChI=1S/C23H26N2O4/c1-23(2)14-25-18(16-7-5-6-8-17(16)23)12-24(13-21(25)26)22(27)15-9-10-19(28-3)20(11-15)29-4/h5-11,18H,12-14H2,1-4H3
InChIKeyIJSYIWKBDGEMJH-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.02
Rot. Bonds3

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

2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110424284) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110424284
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1ccc(C(=O)N2CC(=O)N3CC(C)(C)c4ccccc4C3C2)cc1OC
InChIInChI=1S/C23H26N2O4/c1-23(2)14-25-18(16-7-5-6-8-17(16)23)12-24(13-21(25)26)22(27)15-9-10-19(28-3)20(11-15)29-4/h5-11,18H,12-14H2,1-4H3
InChIKeyIJSYIWKBDGEMJH-UHFFFAOYSA-N
XLogP3.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110424284) is 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is COc1ccc(C(=O)N2CC(=O)N3CC(C)(C)c4ccccc4C3C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is IJSYIWKBDGEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2)14-25-18(16-7-5-6-8-17(16)23)12-24(13-21(25)26)22(27)15-9-10-19(28-3)20(11-15)29-4/h5-11,18H,12-14H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 394.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110424284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).