3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid

C18H24N4O2 — CID 66772900

IUPAC3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid
SMILESCCn1nc(CN[C@H]2CN3CCC2CC3)c2c(C(=O)O)cccc21
InChIInChI=1S/C18H24N4O2/c1-2-22-16-5-3-4-13(18(23)24)17(16)14(20-22)10-19-15-11-21-8-6-12(15)7-9-21/h3-5,12,15,19H,2,6-11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyPRGRWWMOOFTPOV-HNNXBMFYSA-N
MW328.42 g/mol
LogP1.94
Rot. Bonds5

About 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid

3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid (PubChem CID 66772900) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid
PubChem CID66772900
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid
SMILESCCn1nc(CN[C@H]2CN3CCC2CC3)c2c(C(=O)O)cccc21
InChIInChI=1S/C18H24N4O2/c1-2-22-16-5-3-4-13(18(23)24)17(16)14(20-22)10-19-15-11-21-8-6-12(15)7-9-21/h3-5,12,15,19H,2,6-11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyPRGRWWMOOFTPOV-HNNXBMFYSA-N
XLogP1.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid with MolForge

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Related Compounds

lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate
CID 66772130
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-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride
CID 173016688
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772192
3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772190
lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride
CID 173017013
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid
CID 67117299
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 70896215
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 104573769

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid?
The IUPAC name of 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid (CID 66772900) is 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid.
What is the SMILES notation for 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid?
The canonical SMILES for 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid is CCn1nc(CN[C@H]2CN3CCC2CC3)c2c(C(=O)O)cccc21.
What is the InChIKey of 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid?
The InChIKey is PRGRWWMOOFTPOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-22-16-5-3-4-13(18(23)24)17(16)14(20-22)10-19-15-11-21-8-6-12(15)7-9-21/h3-5,12,15,19H,2,6-11H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid?
3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylic acid is sourced from PubChem (CID 66772900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).