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

C22H24N2O2 — CID 110633044

IUPAC2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCC(CC(=O)N1CC(=O)N2CCc3ccccc3C2C1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-16(17-7-3-2-4-8-17)13-21(25)23-14-20-19-10-6-5-9-18(19)11-12-24(20)22(26)15-23/h2-10,16,20H,11-15H2,1H3
InChIKeyQNDOQZJISBLGTF-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.15
Rot. Bonds3

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

2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110633044) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID110633044
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCC(CC(=O)N1CC(=O)N2CCc3ccccc3C2C1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-16(17-7-3-2-4-8-17)13-21(25)23-14-20-19-10-6-5-9-18(19)11-12-24(20)22(26)15-23/h2-10,16,20H,11-15H2,1H3
InChIKeyQNDOQZJISBLGTF-UHFFFAOYSA-N
XLogP3.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 110633044) is 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CC(CC(=O)N1CC(=O)N2CCc3ccccc3C2C1)c1ccccc1.
What is the InChIKey of 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is QNDOQZJISBLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16(17-7-3-2-4-8-17)13-21(25)23-14-20-19-10-6-5-9-18(19)11-12-24(20)22(26)15-23/h2-10,16,20H,11-15H2,1H3.
What are the key properties of 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 348.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110633044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).