lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride

C17H23LiN4O2 — CID 173029867

IUPAClithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride
SMILESCC(NC1CN2CCC1CC2)n1ncc2cccc(C(=O)O)c21.[H-].[Li+]
InChIInChI=1S/C17H22N4O2.Li.H/c1-11(19-15-10-20-7-5-12(15)6-8-20)21-16-13(9-18-21)3-2-4-14(16)17(22)23;;/h2-4,9,11-12,15,19H,5-8,10H2,1H3,(H,22,23);;/q;+1;-1
InChIKeyRFHJPQFJAMSNMK-UHFFFAOYSA-N
MW322.34 g/mol
LogP-0.95
Rot. Bonds4

About lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride

lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride (PubChem CID 173029867) has the molecular formula C17H23LiN4O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride
PubChem CID173029867
Molecular FormulaC17H23LiN4O2
Molecular Weight322.34 g/mol
Exact Mass322.20
IUPAC Namelithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride
SMILESCC(NC1CN2CCC1CC2)n1ncc2cccc(C(=O)O)c21.[H-].[Li+]
InChIInChI=1S/C17H22N4O2.Li.H/c1-11(19-15-10-20-7-5-12(15)6-8-20)21-16-13(9-18-21)3-2-4-14(16)17(22)23;;/h2-4,9,11-12,15,19H,5-8,10H2,1H3,(H,22,23);;/q;+1;-1
InChIKeyRFHJPQFJAMSNMK-UHFFFAOYSA-N
XLogP-0.95
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid
CID 66899432
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-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103235385
3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid
CID 66772598
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
CID 59017493
N-(1-pyridin-2-ylethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195052
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
CID 80517876
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
CID 105364227

Frequently Asked Questions

What is the IUPAC name of lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride?
The IUPAC name of lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride (CID 173029867) is lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride.
What is the SMILES notation for lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride?
The canonical SMILES for lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride is CC(NC1CN2CCC1CC2)n1ncc2cccc(C(=O)O)c21.[H-].[Li+].
What is the InChIKey of lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride?
The InChIKey is RFHJPQFJAMSNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.Li.H/c1-11(19-15-10-20-7-5-12(15)6-8-20)21-16-13(9-18-21)3-2-4-14(16)17(22)23;;/h2-4,9,11-12,15,19H,5-8,10H2,1H3,(H,22,23);;/q;+1;-1.
What are the key properties of lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride?
lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride has a molecular weight of 322.34 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]indazole-7-carboxylic acid;hydride is sourced from PubChem (CID 173029867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).