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

C20H21N3O2 — CID 110603987

IUPAC7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC1(C)CN2C(=O)CN(C(=O)c3ccncc3)CC2c2ccccc21
InChIInChI=1S/C20H21N3O2/c1-20(2)13-23-17(15-5-3-4-6-16(15)20)11-22(12-18(23)24)19(25)14-7-9-21-10-8-14/h3-10,17H,11-13H2,1-2H3
InChIKeyQSFZKNPJFHTKGB-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.40
Rot. Bonds1

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

7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110603987) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110603987
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC1(C)CN2C(=O)CN(C(=O)c3ccncc3)CC2c2ccccc21
InChIInChI=1S/C20H21N3O2/c1-20(2)13-23-17(15-5-3-4-6-16(15)20)11-22(12-18(23)24)19(25)14-7-9-21-10-8-14/h3-10,17H,11-13H2,1-2H3
InChIKeyQSFZKNPJFHTKGB-UHFFFAOYSA-N
XLogP2.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110603987) is 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is CC1(C)CN2C(=O)CN(C(=O)c3ccncc3)CC2c2ccccc21.
What is the InChIKey of 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is QSFZKNPJFHTKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(2)13-23-17(15-5-3-4-6-16(15)20)11-22(12-18(23)24)19(25)14-7-9-21-10-8-14/h3-10,17H,11-13H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 335.41 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110603987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).