6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C15H22BrN3 — CID 115722974

IUPAC6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(Cc3ccc(Br)cn3)CCC21
InChIInChI=1S/C15H22BrN3/c1-18-7-2-3-12-10-19(8-6-15(12)18)11-14-5-4-13(16)9-17-14/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3
InChIKeyZSHYXPOYSHRMNB-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.76
Rot. Bonds2

About 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 115722974) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID115722974
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(Cc3ccc(Br)cn3)CCC21
InChIInChI=1S/C15H22BrN3/c1-18-7-2-3-12-10-19(8-6-15(12)18)11-14-5-4-13(16)9-17-14/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3
InChIKeyZSHYXPOYSHRMNB-UHFFFAOYSA-N
XLogP2.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 115722974) is 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(Cc3ccc(Br)cn3)CCC21.
What is the InChIKey of 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is ZSHYXPOYSHRMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-18-7-2-3-12-10-19(8-6-15(12)18)11-14-5-4-13(16)9-17-14/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3.
What are the key properties of 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 324.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 115722974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).