(1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane

C14H19BrN2O — CID 58878529

IUPAC(1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESCc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)ncc1Br
InChIInChI=1S/C14H19BrN2O/c1-9-5-14(16-8-13(9)15)18-12-6-10-3-2-4-11(7-12)17-10/h5,8,10-12,17H,2-4,6-7H2,1H3/t10-,11+,12?
InChIKeyIKFGEOXZYYGVHI-FOSCPWQOSA-N
MW311.22 g/mol
LogP3.20
Rot. Bonds2

About (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane

(1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 58878529) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane
PubChem CID58878529
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane
SMILESCc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)ncc1Br
InChIInChI=1S/C14H19BrN2O/c1-9-5-14(16-8-13(9)15)18-12-6-10-3-2-4-11(7-12)17-10/h5,8,10-12,17H,2-4,6-7H2,1H3/t10-,11+,12?
InChIKeyIKFGEOXZYYGVHI-FOSCPWQOSA-N
XLogP3.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane (CID 58878529) is (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane is Cc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)ncc1Br.
What is the InChIKey of (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is IKFGEOXZYYGVHI-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-9-5-14(16-8-13(9)15)18-12-6-10-3-2-4-11(7-12)17-10/h5,8,10-12,17H,2-4,6-7H2,1H3/t10-,11+,12?.
What are the key properties of (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane?
(1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 311.22 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(5-bromo-4-methyl-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58878529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).