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

C20H26N2O2 — CID 110355022

IUPAC2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCC(C(=O)N1CC(=O)N2CCc3ccccc3C2C1)C1CCCC1
InChIInChI=1S/C20H26N2O2/c1-14(15-6-2-3-7-15)20(24)21-12-18-17-9-5-4-8-16(17)10-11-22(18)19(23)13-21/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3
InChIKeyCKJWPQYDDMWJOR-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.78
Rot. Bonds2

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

2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110355022) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID110355022
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCC(C(=O)N1CC(=O)N2CCc3ccccc3C2C1)C1CCCC1
InChIInChI=1S/C20H26N2O2/c1-14(15-6-2-3-7-15)20(24)21-12-18-17-9-5-4-8-16(17)10-11-22(18)19(23)13-21/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3
InChIKeyCKJWPQYDDMWJOR-UHFFFAOYSA-N
XLogP2.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110633044
(11bS)-2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 66549522
(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118081896
(12bS)-2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 73415932
(11bR)-2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51419535
2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46885790
(11bS)-2-(3,3-diphenylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711390
phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 13368687
2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992
(11bR)-2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 89398666
2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547382
2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46916809

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 110355022) is 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CC(C(=O)N1CC(=O)N2CCc3ccccc3C2C1)C1CCCC1.
What is the InChIKey of 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is CKJWPQYDDMWJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14(15-6-2-3-7-15)20(24)21-12-18-17-9-5-4-8-16(17)10-11-22(18)19(23)13-21/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3.
What are the key properties of 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 326.44 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110355022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).