3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid

C23H26N4O2 — CID 66772486

IUPAC3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2Cc1ccccc1
InChIInChI=1S/C23H26N4O2/c28-23(29)18-7-4-8-21-22(18)19(25-27(21)14-16-5-2-1-3-6-16)13-24-20-15-26-11-9-17(20)10-12-26/h1-8,17,20,24H,9-15H2,(H,28,29)
InChIKeyRSRQPHXPBYEPPQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.97
Rot. Bonds6

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

3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid (PubChem CID 66772486) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid
PubChem CID66772486
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2Cc1ccccc1
InChIInChI=1S/C23H26N4O2/c28-23(29)18-7-4-8-21-22(18)19(25-27(21)14-16-5-2-1-3-6-16)13-24-20-15-26-11-9-17(20)10-12-26/h1-8,17,20,24H,9-15H2,(H,28,29)
InChIKeyRSRQPHXPBYEPPQ-UHFFFAOYSA-N
XLogP2.97
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-[[[(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
lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate
CID 66772130
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-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262

Frequently Asked Questions

What is the IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid?
The IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid (CID 66772486) is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid?
The canonical SMILES for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid is O=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2Cc1ccccc1.
What is the InChIKey of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid?
The InChIKey is RSRQPHXPBYEPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-23(29)18-7-4-8-21-22(18)19(25-27(21)14-16-5-2-1-3-6-16)13-24-20-15-26-11-9-17(20)10-12-26/h1-8,17,20,24H,9-15H2,(H,28,29).
What are the key properties of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid?
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid has a molecular weight of 390.49 g/mol, XLogP of 2.97, 6 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-benzylindazole-4-carboxylic acid is sourced from PubChem (CID 66772486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).