3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C13H14N4O2 — CID 170168129

IUPAC3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESN#Cc1ccc(N2CC3CCC(C2)N3C(=O)O)nc1
InChIInChI=1S/C13H14N4O2/c14-5-9-1-4-12(15-6-9)16-7-10-2-3-11(8-16)17(10)13(18)19/h1,4,6,10-11H,2-3,7-8H2,(H,18,19)
InChIKeyKWIIGJVPWPWFQS-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.28
Rot. Bonds1

About 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170168129) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170168129
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESN#Cc1ccc(N2CC3CCC(C2)N3C(=O)O)nc1
InChIInChI=1S/C13H14N4O2/c14-5-9-1-4-12(15-6-9)16-7-10-2-3-11(8-16)17(10)13(18)19/h1,4,6,10-11H,2-3,7-8H2,(H,18,19)
InChIKeyKWIIGJVPWPWFQS-UHFFFAOYSA-N
XLogP1.28
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]pyridine-3-carbonitrile
CID 126891739
6-(3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 175647980
6-(4-benzoylpiperidin-1-yl)pyridine-3-carbonitrile
CID 26035276
(2S)-1-(5-cyano-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 30078852
6-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602459
3-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 68625514
6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
CID 63770111
6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 43430337
1-(5-cyano-2-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 47135971
1-(5-cyano-2-pyridinyl)-N,N-dimethylpiperidine-4-carboxamide
CID 51300981

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170168129) is 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is N#Cc1ccc(N2CC3CCC(C2)N3C(=O)O)nc1.
What is the InChIKey of 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is KWIIGJVPWPWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-5-9-1-4-12(15-6-9)16-7-10-2-3-11(8-16)17(10)13(18)19/h1,4,6,10-11H,2-3,7-8H2,(H,18,19).
What are the key properties of 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170168129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).