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

C17H24N2O2 — CID 79918833

IUPAC3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC2CCCCN2CC1C
InChIInChI=1S/C17H24N2O2/c1-12-9-14(17(20)21)6-7-16(12)19-11-15-5-3-4-8-18(15)10-13(19)2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3,(H,20,21)
InChIKeyIQTBSJCEBMIRJX-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.76
Rot. Bonds2

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

3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid (PubChem CID 79918833) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
PubChem CID79918833
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC2CCCCN2CC1C
InChIInChI=1S/C17H24N2O2/c1-12-9-14(17(20)21)6-7-16(12)19-11-15-5-3-4-8-18(15)10-13(19)2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3,(H,20,21)
InChIKeyIQTBSJCEBMIRJX-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid (CID 79918833) is 3-methyl-4-(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 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid is Cc1cc(C(=O)O)ccc1N1CC2CCCCN2CC1C.
What is the InChIKey of 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
The InChIKey is IQTBSJCEBMIRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-9-14(17(20)21)6-7-16(12)19-11-15-5-3-4-8-18(15)10-13(19)2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid?
3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid is sourced from PubChem (CID 79918833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).