lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride

C20H29LiN4O2 — CID 173017013

About lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride

lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride (PubChem CID 173017013) has the molecular formula C20H29LiN4O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride.

Molecular Properties

• Compound Name: lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride
• PubChem CID: 173017013
• Molecular Formula: C20H29LiN4O2
• Molecular Weight: 364.42 g/mol
• Exact Mass: 364.25
• IUPAC Name: lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride
• SMILES: CC(C)n1nc(CCNC2CN3CCC2CC3)c2c(C(=O)O)cccc21.[H-].[Li+]
• InChI: InChI=1S/C20H28N4O2.Li.H/c1-13(2)24-18-5-3-4-15(20(25)26)19(18)16(22-24)6-9-21-17-12-23-10-7-14(17)8-11-23;;/h3-5,13-14,17,21H,6-12H2,1-2H3,(H,25,26);;/q;+1;-1
• InChIKey: NFADDVJRVPHQGO-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride?

The IUPAC name of lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride (CID 173017013) is lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride.

What is the SMILES notation for lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride?

The canonical SMILES for lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride is CC(C)n1nc(CCNC2CN3CCC2CC3)c2c(C(=O)O)cccc21.[H-].[Li+].

What is the InChIKey of lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride?

The InChIKey is NFADDVJRVPHQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.Li.H/c1-13(2)24-18-5-3-4-15(20(25)26)19(18)16(22-24)6-9-21-17-12-23-10-7-14(17)8-11-23;;/h3-5,13-14,17,21H,6-12H2,1-2H3,(H,25,26);;/q;+1;-1.

What are the key properties of lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride?

lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride has a molecular weight of 364.42 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1-propan-2-ylindazole-4-carboxylic acid;hydride is sourced from PubChem (CID 173017013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).