5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid

C15H20BrN3O2 — CID 81200282

IUPAC5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid
SMILESCN1CCCC2CN(c3ncc(Br)cc3C(=O)O)CCC21
InChIInChI=1S/C15H20BrN3O2/c1-18-5-2-3-10-9-19(6-4-13(10)18)14-12(15(20)21)7-11(16)8-17-14/h7-8,10,13H,2-6,9H2,1H3,(H,20,21)
InChIKeyQBHADAFKNOFGTF-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.46
Rot. Bonds2

About 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid

5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid (PubChem CID 81200282) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid
PubChem CID81200282
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid
SMILESCN1CCCC2CN(c3ncc(Br)cc3C(=O)O)CCC21
InChIInChI=1S/C15H20BrN3O2/c1-18-5-2-3-10-9-19(6-4-13(10)18)14-12(15(20)21)7-11(16)8-17-14/h7-8,10,13H,2-6,9H2,1H3,(H,20,21)
InChIKeyQBHADAFKNOFGTF-UHFFFAOYSA-N
XLogP2.46
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid (CID 81200282) is 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid is CN1CCCC2CN(c3ncc(Br)cc3C(=O)O)CCC21.
What is the InChIKey of 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid?
The InChIKey is QBHADAFKNOFGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-18-5-2-3-10-9-19(6-4-13(10)18)14-12(15(20)21)7-11(16)8-17-14/h7-8,10,13H,2-6,9H2,1H3,(H,20,21).
What are the key properties of 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid?
5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid has a molecular weight of 354.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 81200282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).