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

C20H28N2O2 — CID 110424265

IUPAC2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCCC(CC)C(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C20H28N2O2/c1-5-14(6-2)19(24)21-11-17-15-9-7-8-10-16(15)20(3,4)13-22(17)18(23)12-21/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyMMEGRTNFGKUYFB-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.13
Rot. Bonds3

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

2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110424265) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110424265
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCCC(CC)C(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C20H28N2O2/c1-5-14(6-2)19(24)21-11-17-15-9-7-8-10-16(15)20(3,4)13-22(17)18(23)12-21/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyMMEGRTNFGKUYFB-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110424265) is 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is CCC(CC)C(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1.
What is the InChIKey of 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is MMEGRTNFGKUYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-5-14(6-2)19(24)21-11-17-15-9-7-8-10-16(15)20(3,4)13-22(17)18(23)12-21/h7-10,14,17H,5-6,11-13H2,1-4H3.
What are the key properties of 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 328.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110424265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).