3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid

C18H24N4O2 — CID 67117299

IUPAC3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid
SMILESCc1ccc2c(c(CNC3CN4CCC3CC4)nn2C)c1C(=O)O
InChIInChI=1S/C18H24N4O2/c1-11-3-4-15-17(16(11)18(23)24)13(20-21(15)2)9-19-14-10-22-7-5-12(14)6-8-22/h3-4,12,14,19H,5-10H2,1-2H3,(H,23,24)
InChIKeyWXIVHXDYILWHAD-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.76
Rot. Bonds4

About 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid

3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid (PubChem CID 67117299) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid
PubChem CID67117299
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid
SMILESCc1ccc2c(c(CNC3CN4CCC3CC4)nn2C)c1C(=O)O
InChIInChI=1S/C18H24N4O2/c1-11-3-4-15-17(16(11)18(23)24)13(20-21(15)2)9-19-14-10-22-7-5-12(14)6-8-22/h3-4,12,14,19H,5-10H2,1-2H3,(H,23,24)
InChIKeyWXIVHXDYILWHAD-UHFFFAOYSA-N
XLogP1.76
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid
CID 66772900
3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid
CID 66772598
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid
CID 66772486
lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate
CID 66772130
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid
CID 67117036
lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride
CID 173016688
3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772190
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772192
N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 82866707
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159447
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 70896215
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
CID 43121641

Frequently Asked Questions

What is the IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid?
The IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid (CID 67117299) is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid?
The canonical SMILES for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid is Cc1ccc2c(c(CNC3CN4CCC3CC4)nn2C)c1C(=O)O.
What is the InChIKey of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid?
The InChIKey is WXIVHXDYILWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-11-3-4-15-17(16(11)18(23)24)13(20-21(15)2)9-19-14-10-22-7-5-12(14)6-8-22/h3-4,12,14,19H,5-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid?
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid is sourced from PubChem (CID 67117299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).