N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

C14H20BrN5O — CID 128872121

IUPACN-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESCN(C)c1cc(NC(=O)N2CC3CCC2CN3)ncc1Br
InChIInChI=1S/C14H20BrN5O/c1-19(2)12-5-13(17-7-11(12)15)18-14(21)20-8-9-3-4-10(20)6-16-9/h5,7,9-10,16H,3-4,6,8H2,1-2H3,(H,17,18,21)
InChIKeyDGYFJFFSFBDIBN-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.88
Rot. Bonds2

About N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide

N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 128872121) has the molecular formula C14H20BrN5O and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
PubChem CID128872121
Molecular FormulaC14H20BrN5O
Molecular Weight354.25 g/mol
Exact Mass353.09
IUPAC NameN-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide
SMILESCN(C)c1cc(NC(=O)N2CC3CCC2CN3)ncc1Br
InChIInChI=1S/C14H20BrN5O/c1-19(2)12-5-13(17-7-11(12)15)18-14(21)20-8-9-3-4-10(20)6-16-9/h5,7,9-10,16H,3-4,6,8H2,1-2H3,(H,17,18,21)
InChIKeyDGYFJFFSFBDIBN-UHFFFAOYSA-N
XLogP1.88
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide (CID 128872121) is N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is CN(C)c1cc(NC(=O)N2CC3CCC2CN3)ncc1Br.
What is the InChIKey of N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is DGYFJFFSFBDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5O/c1-19(2)12-5-13(17-7-11(12)15)18-14(21)20-8-9-3-4-10(20)6-16-9/h5,7,9-10,16H,3-4,6,8H2,1-2H3,(H,17,18,21).
What are the key properties of N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide?
N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 354.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 128872121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).