[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone

C13H17BrN2OS — CID 95589911

IUPAC[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C13H17BrN2OS/c14-10-7-12(18-9-10)13(17)16-6-5-15-4-2-1-3-11(15)8-16/h7,9,11H,1-6,8H2/t11-/m0/s1
InChIKeyBLJRFIXXHBEYBL-NSHDSACASA-N
MW329.26 g/mol
LogP2.82
Rot. Bonds1

About [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone (PubChem CID 95589911) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
PubChem CID95589911
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C13H17BrN2OS/c14-10-7-12(18-9-10)13(17)16-6-5-15-4-2-1-3-11(15)8-16/h7,9,11H,1-6,8H2/t11-/m0/s1
InChIKeyBLJRFIXXHBEYBL-NSHDSACASA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone with MolForge

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Related Compounds

(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994398
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312
(4-bromothiophen-2-yl)-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
CID 126892447
azepan-1-yl-(4-bromothiophen-2-yl)methanone
CID 2225278
[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
CID 119934163
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79915673
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503279
(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
CID 61109998
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone
CID 19498942
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570

Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone?
The IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone (CID 95589911) is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone.
What is the SMILES notation for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone?
The canonical SMILES for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone is O=C(c1cc(Br)cs1)N1CCN2CCCC[C@H]2C1.
What is the InChIKey of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone?
The InChIKey is BLJRFIXXHBEYBL-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-10-7-12(18-9-10)13(17)16-6-5-15-4-2-1-3-11(15)8-16/h7,9,11H,1-6,8H2/t11-/m0/s1.
What are the key properties of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone?
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone has a molecular weight of 329.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone is sourced from PubChem (CID 95589911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).