2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone

C14H16N4O — CID 11161171

IUPAC2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CC2CCC1CN2
InChIInChI=1S/C14H16N4O/c19-14(18-8-9-5-6-10(18)7-15-9)13-11-3-1-2-4-12(11)16-17-13/h1-4,9-10,15H,5-8H2,(H,16,17)
InChIKeyPUVODPHOTXITPG-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.14
Rot. Bonds1

About 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone

2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone (PubChem CID 11161171) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone
PubChem CID11161171
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CC2CCC1CN2
InChIInChI=1S/C14H16N4O/c19-14(18-8-9-5-6-10(18)7-15-9)13-11-3-1-2-4-12(11)16-17-13/h1-4,9-10,15H,5-8H2,(H,16,17)
InChIKeyPUVODPHOTXITPG-UHFFFAOYSA-N
XLogP1.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone
CID 69289370
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(1H-indazol-3-yl)methanone;hydrochloride
CID 66932254
2,5-diazabicyclo[2.2.2]octan-2-yl-(5-methoxy-1H-indazol-3-yl)methanone;hydrochloride
CID 11738804
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 59749066
[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-indazol-3-yl)methanone
CID 72843968
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69289285
1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 11681223
(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
7-(1H-indazole-3-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79094890
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1H-indazol-3-yl)methanone
CID 43594809
1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70762773
[(2R,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 124732884

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone?
The IUPAC name of 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone (CID 11161171) is 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone.
What is the SMILES notation for 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone?
The canonical SMILES for 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1CC2CCC1CN2.
What is the InChIKey of 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone?
The InChIKey is PUVODPHOTXITPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c19-14(18-8-9-5-6-10(18)7-15-9)13-11-3-1-2-4-12(11)16-17-13/h1-4,9-10,15H,5-8H2,(H,16,17).
What are the key properties of 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone?
2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone has a molecular weight of 256.31 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone is sourced from PubChem (CID 11161171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).