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

C23H27LiN4O2 — CID 173016688

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

lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride (PubChem CID 173016688) has the molecular formula C23H27LiN4O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride.

Molecular Properties

• Compound Name: lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride
• PubChem CID: 173016688
• Molecular Formula: C23H27LiN4O2
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.23
• IUPAC Name: lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride
• SMILES: O=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2Cc1ccccc1.[H-].[Li+]
• InChI: InChI=1S/C23H26N4O2.Li.H/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);;/q;+1;-1
• InChIKey: FDSRNYHRIDJFKG-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride (CID 173016688) is lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride.

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

The canonical SMILES for lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride is O=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2Cc1ccccc1.[H-].[Li+].

What is the InChIKey of lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride?

The InChIKey is FDSRNYHRIDJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.Li.H/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);;/q;+1;-1.

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

lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride has a molecular weight of 398.44 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride is sourced from PubChem (CID 173016688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).