(8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C19H19N3O2S — CID 97251863

IUPAC(8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(c1ccc(Sc2ccccn2)cc1)N1CCN2C(=O)CC[C@@H]2C1
InChIInChI=1S/C19H19N3O2S/c23-18-9-6-15-13-21(11-12-22(15)18)19(24)14-4-7-16(8-5-14)25-17-3-1-2-10-20-17/h1-5,7-8,10,15H,6,9,11-13H2/t15-/m1/s1
InChIKeyUCGFMIXMQGFVBH-OAHLLOKOSA-N
MW353.45 g/mol
LogP2.68
Rot. Bonds3

About (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

(8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 97251863) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name(8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID97251863
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(c1ccc(Sc2ccccn2)cc1)N1CCN2C(=O)CC[C@@H]2C1
InChIInChI=1S/C19H19N3O2S/c23-18-9-6-15-13-21(11-12-22(15)18)19(24)14-4-7-16(8-5-14)25-17-3-1-2-10-20-17/h1-5,7-8,10,15H,6,9,11-13H2/t15-/m1/s1
InChIKeyUCGFMIXMQGFVBH-OAHLLOKOSA-N
XLogP2.68
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
2-(3-hydroxypyridine-2-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863356
(4-pyridin-2-ylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51129599
N-[[1-(4-pyridin-2-ylsulfanylbenzoyl)piperidin-4-yl]methyl]acetamide
CID 51129741
2-(3-chloro-4-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863961
2-(6-oxo-1H-pyridine-3-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862746
2-(3,4,5-trifluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856892
2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033744
2-(4-fluoro-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857067
2-(2-pyridin-2-yloxypropanoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 128559204
(3R,6R)-6-methyl-1-(4-pyridin-2-ylsulfanylbenzoyl)piperidine-3-carboxamide
CID 52531236
N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 127706362

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 97251863) is (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C(c1ccc(Sc2ccccn2)cc1)N1CCN2C(=O)CC[C@@H]2C1.
What is the InChIKey of (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is UCGFMIXMQGFVBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-18-9-6-15-13-21(11-12-22(15)18)19(24)14-4-7-16(8-5-14)25-17-3-1-2-10-20-17/h1-5,7-8,10,15H,6,9,11-13H2/t15-/m1/s1.
What are the key properties of (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
(8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 353.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 97251863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).