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

C22H31N3OS — CID 137344883

IUPAC(3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1Cc1csc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H31N3OS/c1-14-20(26)25-4-2-3-19(25)12-24(14)11-18-13-27-21(23-18)22-8-15-5-16(9-22)7-17(6-15)10-22/h13-17,19H,2-12H2,1H3/t14-,15?,16?,17?,19+,22?/m0/s1
InChIKeyJUOGPFXTHXDBFX-ZWCZNYOASA-N
MW385.58 g/mol
LogP3.81
Rot. Bonds3

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

(3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137344883) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137344883
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name(3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1Cc1csc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H31N3OS/c1-14-20(26)25-4-2-3-19(25)12-24(14)11-18-13-27-21(23-18)22-8-15-5-16(9-22)7-17(6-15)10-22/h13-17,19H,2-12H2,1H3/t14-,15?,16?,17?,19+,22?/m0/s1
InChIKeyJUOGPFXTHXDBFX-ZWCZNYOASA-N
XLogP3.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(3R,8aR)-2-[(5-cyclohexylthiophen-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137345710
(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341385
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203
(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 138383366
3-[[(3S,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 137336127
(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338664
(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344874
3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932817
(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341638
(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337908
(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 129367202

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137344883) is (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-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-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@H]1C(=O)N2CCC[C@@H]2CN1Cc1csc(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is JUOGPFXTHXDBFX-ZWCZNYOASA-N. The full InChI is InChI=1S/C22H31N3OS/c1-14-20(26)25-4-2-3-19(25)12-24(14)11-18-13-27-21(23-18)22-8-15-5-16(9-22)7-17(6-15)10-22/h13-17,19H,2-12H2,1H3/t14-,15?,16?,17?,19+,22?/m0/s1.
What are the key properties of (3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aR)-2-[[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 385.58 g/mol, XLogP of 3.81, 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-(1-adamantyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137344883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).