3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid

C19H26N4O2 — CID 67117036

About 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid

3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid (PubChem CID 67117036) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid
• PubChem CID: 67117036
• Molecular Formula: C19H26N4O2
• Molecular Weight: 342.44 g/mol
• Exact Mass: 342.21
• IUPAC Name: 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid
• SMILES: CC(C)c1ccc2n[nH]c(CNC3CN4CCC3CC4)c2c1C(=O)O
• InChI: InChI=1S/C19H26N4O2/c1-11(2)13-3-4-14-18(17(13)19(24)25)15(22-21-14)9-20-16-10-23-7-5-12(16)6-8-23/h3-4,11-12,16,20H,5-10H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: NKKGHEVYJHSUHO-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.44
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid?

The IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid (CID 67117036) is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid.

What is the SMILES notation for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid?

The canonical SMILES for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid is CC(C)c1ccc2n[nH]c(CNC3CN4CCC3CC4)c2c1C(=O)O.

What is the InChIKey of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid?

The InChIKey is NKKGHEVYJHSUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-11(2)13-3-4-14-18(17(13)19(24)25)15(22-21-14)9-20-16-10-23-7-5-12(16)6-8-23/h3-4,11-12,16,20H,5-10H2,1-2H3,(H,21,22)(H,24,25).

What are the key properties of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid?

3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid is sourced from PubChem (CID 67117036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).