2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid

C16H21BrN2O2 — CID 114888336

IUPAC2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
SMILESCC1CN2CCCCC2CN1c1cccc(Br)c1C(=O)O
InChIInChI=1S/C16H21BrN2O2/c1-11-9-18-8-3-2-5-12(18)10-19(11)14-7-4-6-13(17)15(14)16(20)21/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,20,21)
InChIKeyBCMYAQPVNHFKBR-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.21
Rot. Bonds2

About 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid

2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid (PubChem CID 114888336) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
PubChem CID114888336
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
SMILESCC1CN2CCCCC2CN1c1cccc(Br)c1C(=O)O
InChIInChI=1S/C16H21BrN2O2/c1-11-9-18-8-3-2-5-12(18)10-19(11)14-7-4-6-13(17)15(14)16(20)21/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,20,21)
InChIKeyBCMYAQPVNHFKBR-UHFFFAOYSA-N
XLogP3.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114883859
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 114888306
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
2-(2,3-dichlorophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925914
2-chloro-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 104834718
3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79918833
1-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79931487
(2-bromo-6-fluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115679088
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridin-2-amine
CID 104540566
(1R)-1-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]propan-1-ol
CID 103960264
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79923603

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid (CID 114888336) is 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid is CC1CN2CCCCC2CN1c1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
The InChIKey is BCMYAQPVNHFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11-9-18-8-3-2-5-12(18)10-19(11)14-7-4-6-13(17)15(14)16(20)21/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,20,21).
What are the key properties of 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid has a molecular weight of 353.26 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid is sourced from PubChem (CID 114888336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).