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

C21H23N3O2 — CID 110633087

IUPAC2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(CCCc1cccnc1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C21H23N3O2/c25-20(9-3-5-16-6-4-11-22-13-16)23-14-19-18-8-2-1-7-17(18)10-12-24(19)21(26)15-23/h1-2,4,6-8,11,13,19H,3,5,9-10,12,14-15H2
InChIKeyUSIXUZUQJAVIBB-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.37
Rot. Bonds4

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

2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110633087) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID110633087
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(CCCc1cccnc1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C21H23N3O2/c25-20(9-3-5-16-6-4-11-22-13-16)23-14-19-18-8-2-1-7-17(18)10-12-24(19)21(26)15-23/h1-2,4,6-8,11,13,19H,3,5,9-10,12,14-15H2
InChIKeyUSIXUZUQJAVIBB-UHFFFAOYSA-N
XLogP2.37
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992
(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
(11bR)-2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51419535
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
(11bS)-2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 66549522
(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
(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118081896
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110610624
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110611606
2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46885790
CID 71481638
CID 71481638

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 110633087) is 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(CCCc1cccnc1)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is USIXUZUQJAVIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-20(9-3-5-16-6-4-11-22-13-16)23-14-19-18-8-2-1-7-17(18)10-12-24(19)21(26)15-23/h1-2,4,6-8,11,13,19H,3,5,9-10,12,14-15H2.
What are the key properties of 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 349.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-3-ylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110633087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).