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

C21H20N2O2 — CID 5292145

IUPAC(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCc1ccc(C(=O)/C=C2/NCC3c4ccccc4CCN3C2=O)cc1
InChIInChI=1S/C21H20N2O2/c1-14-6-8-16(9-7-14)20(24)12-18-21(25)23-11-10-15-4-2-3-5-17(15)19(23)13-22-18/h2-9,12,19,22H,10-11,13H2,1H3/b18-12+
InChIKeyKDZSISMXFGYTHQ-LDADJPATSA-N
MW332.40 g/mol
LogP2.79
Rot. Bonds2

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

(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 5292145) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID5292145
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCc1ccc(C(=O)/C=C2/NCC3c4ccccc4CCN3C2=O)cc1
InChIInChI=1S/C21H20N2O2/c1-14-6-8-16(9-7-14)20(24)12-18-21(25)23-11-10-15-4-2-3-5-17(15)19(23)13-22-18/h2-9,12,19,22H,10-11,13H2,1H3/b18-12+
InChIKeyKDZSISMXFGYTHQ-LDADJPATSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 5292145) is (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is Cc1ccc(C(=O)/C=C2/NCC3c4ccccc4CCN3C2=O)cc1.
What is the InChIKey of (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is KDZSISMXFGYTHQ-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-14-6-8-16(9-7-14)20(24)12-18-21(25)23-11-10-15-4-2-3-5-17(15)19(23)13-22-18/h2-9,12,19,22H,10-11,13H2,1H3/b18-12+.
What are the key properties of (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 332.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 5292145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).