lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate

C18H23LiN4O2 — CID 66772130

IUPAClithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate
SMILESCCn1nc(CN[C@@H]2CN3CCC2CC3)c2c(C(=O)[O-])cccc21.[Li+]
InChIInChI=1S/C18H24N4O2.Li/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);/q;+1/p-1/t15-;/m1./s1
InChIKeyZBLNRQFYNHYVDH-XFULWGLBSA-M
MW334.35 g/mol
LogP-2.39
Rot. Bonds5

About lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate

lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate (PubChem CID 66772130) has the molecular formula C18H23LiN4O2 and a molecular weight of 334.35 g/mol. Its IUPAC name is lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate.

Molecular Properties

Compound Namelithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate
PubChem CID66772130
Molecular FormulaC18H23LiN4O2
Molecular Weight334.35 g/mol
Exact Mass334.20
IUPAC Namelithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate
SMILESCCn1nc(CN[C@@H]2CN3CCC2CC3)c2c(C(=O)[O-])cccc21.[Li+]
InChIInChI=1S/C18H24N4O2.Li/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);/q;+1/p-1/t15-;/m1./s1
InChIKeyZBLNRQFYNHYVDH-XFULWGLBSA-M
XLogP-2.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate with MolForge

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Launch Full Analysis

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
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-benzylindazole-4-carboxylic acid
CID 66772486
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
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 104573769
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 53317927
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 70896215

Frequently Asked Questions

What is the IUPAC name of lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate?
The IUPAC name of lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate (CID 66772130) is lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate.
What is the SMILES notation for lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate?
The canonical SMILES for lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate is CCn1nc(CN[C@@H]2CN3CCC2CC3)c2c(C(=O)[O-])cccc21.[Li+].
What is the InChIKey of lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate?
The InChIKey is ZBLNRQFYNHYVDH-XFULWGLBSA-M. The full InChI is InChI=1S/C18H24N4O2.Li/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);/q;+1/p-1/t15-;/m1./s1.
What are the key properties of lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate?
lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate has a molecular weight of 334.35 g/mol, XLogP of -2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate is sourced from PubChem (CID 66772130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).