1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid

C17H22N4O2 — CID 66899432

IUPAC1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid
SMILESCC(NC1CN2CCC1CC2)n1ncc2cccc(C(=O)O)c21
InChIInChI=1S/C17H22N4O2/c1-11(19-15-10-20-7-5-12(15)6-8-20)21-16-13(9-18-21)3-2-4-14(16)17(22)23/h2-4,9,11-12,15,19H,5-8,10H2,1H3,(H,22,23)
InChIKeyXXSJSJZINOIUFK-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.94
Rot. Bonds4

About 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid

1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid (PubChem CID 66899432) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid
PubChem CID66899432
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid
SMILESCC(NC1CN2CCC1CC2)n1ncc2cccc(C(=O)O)c21
InChIInChI=1S/C17H22N4O2/c1-11(19-15-10-20-7-5-12(15)6-8-20)21-16-13(9-18-21)3-2-4-14(16)17(22)23/h2-4,9,11-12,15,19H,5-8,10H2,1H3,(H,22,23)
InChIKeyXXSJSJZINOIUFK-UHFFFAOYSA-N
XLogP1.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride
CID 173029867
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 70896215
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103235385
lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride
CID 173017013
3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid
CID 66772598
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
CID 59017493
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
CID 80517876
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
CID 105364227
2-(4-aminophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 11552277

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid?
The IUPAC name of 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid (CID 66899432) is 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid.
What is the SMILES notation for 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid?
The canonical SMILES for 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid is CC(NC1CN2CCC1CC2)n1ncc2cccc(C(=O)O)c21.
What is the InChIKey of 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid?
The InChIKey is XXSJSJZINOIUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(19-15-10-20-7-5-12(15)6-8-20)21-16-13(9-18-21)3-2-4-14(16)17(22)23/h2-4,9,11-12,15,19H,5-8,10H2,1H3,(H,22,23).
What are the key properties of 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid?
1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid is sourced from PubChem (CID 66899432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).