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

C18H24N2O2 — CID 110603969

IUPAC2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCCCC(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C18H24N2O2/c1-4-7-16(21)19-10-15-13-8-5-6-9-14(13)18(2,3)12-20(15)17(22)11-19/h5-6,8-9,15H,4,7,10-12H2,1-3H3
InChIKeyAHJRKOUHQWCMKR-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.49
Rot. Bonds2

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

2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110603969) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110603969
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCCCC(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C18H24N2O2/c1-4-7-16(21)19-10-15-13-8-5-6-9-14(13)18(2,3)12-20(15)17(22)11-19/h5-6,8-9,15H,4,7,10-12H2,1-3H3
InChIKeyAHJRKOUHQWCMKR-UHFFFAOYSA-N
XLogP2.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110603969) is 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is CCCC(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1.
What is the InChIKey of 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is AHJRKOUHQWCMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-7-16(21)19-10-15-13-8-5-6-9-14(13)18(2,3)12-20(15)17(22)11-19/h5-6,8-9,15H,4,7,10-12H2,1-3H3.
What are the key properties of 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 300.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).