benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate

C24H28N4O2 — CID 69041807

IUPACbenzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cccc2n[nH]c(CCNC3CN4CCC3CC4)c12
InChIInChI=1S/C24H28N4O2/c29-24(30-16-17-5-2-1-3-6-17)19-7-4-8-20-23(19)21(27-26-20)9-12-25-22-15-28-13-10-18(22)11-14-28/h1-8,18,22,25H,9-16H2,(H,26,27)
InChIKeyVEWRMILQJMLQSL-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.15
Rot. Bonds7

About benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate

benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate (PubChem CID 69041807) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
PubChem CID69041807
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Namebenzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cccc2n[nH]c(CCNC3CN4CCC3CC4)c12
InChIInChI=1S/C24H28N4O2/c29-24(30-16-17-5-2-1-3-6-17)19-7-4-8-20-23(19)21(27-26-20)9-12-25-22-15-28-13-10-18(22)11-14-28/h1-8,18,22,25H,9-16H2,(H,26,27)
InChIKeyVEWRMILQJMLQSL-UHFFFAOYSA-N
XLogP3.15
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
CID 66898834
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
lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride
CID 173047522
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid
CID 66772486
N-[2-(3-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 62314261
methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate
CID 70896183
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol
CID 60901722
lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride
CID 173016688
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
N-[2-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 79763308

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
The IUPAC name of benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate (CID 69041807) is benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate.
What is the SMILES notation for benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
The canonical SMILES for benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate is O=C(OCc1ccccc1)c1cccc2n[nH]c(CCNC3CN4CCC3CC4)c12.
What is the InChIKey of benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
The InChIKey is VEWRMILQJMLQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-24(30-16-17-5-2-1-3-6-17)19-7-4-8-20-23(19)21(27-26-20)9-12-25-22-15-28-13-10-18(22)11-14-28/h1-8,18,22,25H,9-16H2,(H,26,27).
What are the key properties of benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate?
benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate is sourced from PubChem (CID 69041807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).