(9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C16H24BrN3O — CID 162763067

IUPAC(9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCO[C@@H](C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1Br
InChIInChI=1S/C16H24BrN3O/c1-12(21-2)16-15(17)9-14(10-18-16)20-8-7-19-6-4-3-5-13(19)11-20/h9-10,12-13H,3-8,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyFLWVHLZRKJBUNB-QWHCGFSZSA-N
MW354.29 g/mol
LogP3.23
Rot. Bonds3

About (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 162763067) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID162763067
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name(9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCO[C@@H](C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1Br
InChIInChI=1S/C16H24BrN3O/c1-12(21-2)16-15(17)9-14(10-18-16)20-8-7-19-6-4-3-5-13(19)11-20/h9-10,12-13H,3-8,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyFLWVHLZRKJBUNB-QWHCGFSZSA-N
XLogP3.23
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Related Compounds

1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine
CID 171329350
[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 174216676
2-(1-methylpyrazol-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79928912
2-(4-propan-2-ylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929962
2-(6-chloropyridazin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 114478326
2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114223219
(1S)-1-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]ethanol
CID 83131405
1-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-N-ethylethanamine
CID 83109204
2-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929688
2-(3-ethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79930155
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carboxylic acid
CID 115491013
(1R)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79934675

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 162763067) is (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CO[C@@H](C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1Br.
What is the InChIKey of (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is FLWVHLZRKJBUNB-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-12(21-2)16-15(17)9-14(10-18-16)20-8-7-19-6-4-3-5-13(19)11-20/h9-10,12-13H,3-8,11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 354.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[5-bromo-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 162763067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).