(3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C21H25N3O2S — CID 137342292

IUPAC(3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1ccc2nc(SCC(=O)N3C[C@H]4CCCN4C(=O)[C@@H]3C)cc(C)c2c1
InChIInChI=1S/C21H25N3O2S/c1-13-6-7-18-17(9-13)14(2)10-19(22-18)27-12-20(25)24-11-16-5-4-8-23(16)21(26)15(24)3/h6-7,9-10,15-16H,4-5,8,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyPNAMPYXATPYKLP-JKSUJKDBSA-N
MW383.52 g/mol
LogP3.17
Rot. Bonds3

About (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137342292) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137342292
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1ccc2nc(SCC(=O)N3C[C@H]4CCCN4C(=O)[C@@H]3C)cc(C)c2c1
InChIInChI=1S/C21H25N3O2S/c1-13-6-7-18-17(9-13)14(2)10-19(22-18)27-12-20(25)24-11-16-5-4-8-23(16)21(26)15(24)3/h6-7,9-10,15-16H,4-5,8,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyPNAMPYXATPYKLP-JKSUJKDBSA-N
XLogP3.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-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

(3S,8aS)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137343123
2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)ethanone
CID 146044569
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
(3S,8aS)-3-methyl-2-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342711
2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 155909362
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338781
4-[[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 1130711
(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
CID 154917434
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(5S)-5-[3-[(3S,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 137338254

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137342292) is (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is Cc1ccc2nc(SCC(=O)N3C[C@H]4CCCN4C(=O)[C@@H]3C)cc(C)c2c1.
What is the InChIKey of (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is PNAMPYXATPYKLP-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13-6-7-18-17(9-13)14(2)10-19(22-18)27-12-20(25)24-11-16-5-4-8-23(16)21(26)15(24)3/h6-7,9-10,15-16H,4-5,8,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 383.52 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137342292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).