3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid

C20H28N4O2 — CID 66772598

IUPAC3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid
SMILESCC(C)Cn1nc(CN[C@@H]2CN3CCC2CC3)c2c(C(=O)O)cccc21
InChIInChI=1S/C20H28N4O2/c1-13(2)11-24-18-5-3-4-15(20(25)26)19(18)16(22-24)10-21-17-12-23-8-6-14(17)7-9-23/h3-5,13-14,17,21H,6-12H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyIZUKFLFUQJOAJQ-QGZVFWFLSA-N
MW356.47 g/mol
LogP2.57
Rot. Bonds6

About 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid

3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid (PubChem CID 66772598) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid
PubChem CID66772598
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid
SMILESCC(C)Cn1nc(CN[C@@H]2CN3CCC2CC3)c2c(C(=O)O)cccc21
InChIInChI=1S/C20H28N4O2/c1-13(2)11-24-18-5-3-4-15(20(25)26)19(18)16(22-24)10-21-17-12-23-8-6-14(17)7-9-23/h3-5,13-14,17,21H,6-12H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyIZUKFLFUQJOAJQ-QGZVFWFLSA-N
XLogP2.57
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid with MolForge

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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-[(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
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]-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-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 70896215
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid
CID 67117036
(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23997158
1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid
CID 66899432
lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride
CID 173029867

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid?
The IUPAC name of 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid (CID 66772598) is 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid.
What is the SMILES notation for 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid?
The canonical SMILES for 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid is CC(C)Cn1nc(CN[C@@H]2CN3CCC2CC3)c2c(C(=O)O)cccc21.
What is the InChIKey of 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid?
The InChIKey is IZUKFLFUQJOAJQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13(2)11-24-18-5-3-4-15(20(25)26)19(18)16(22-24)10-21-17-12-23-8-6-14(17)7-9-23/h3-5,13-14,17,21H,6-12H2,1-2H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid?
3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid is sourced from PubChem (CID 66772598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).