3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide

C32H36N4O2 — CID 123166280

About 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide

3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide (PubChem CID 123166280) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide
• PubChem CID: 123166280
• Molecular Formula: C32H36N4O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.28
• IUPAC Name: 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4CC(O)C5)cc3)c2c1)c1ccccc1
• InChI: InChI=1S/C32H36N4O2/c1-20(2)16-30(21-6-4-3-5-7-21)33-32(38)23-10-15-29-28(17-23)31(35-34-29)22-8-11-24(12-9-22)36-25-13-14-26(36)19-27(37)18-25/h3-12,15,17,20,25-27,30,37H,13-14,16,18-19H2,1-2H3,(H,33,38)(H,34,35)
• InChIKey: COBUWJVVKKYKPR-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide?

The IUPAC name of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide (CID 123166280) is 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide?

The canonical SMILES for 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4CC(O)C5)cc3)c2c1)c1ccccc1.

What is the InChIKey of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide?

The InChIKey is COBUWJVVKKYKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-20(2)16-30(21-6-4-3-5-7-21)33-32(38)23-10-15-29-28(17-23)31(35-34-29)22-8-11-24(12-9-22)36-25-13-14-26(36)19-27(37)18-25/h3-12,15,17,20,25-27,30,37H,13-14,16,18-19H2,1-2H3,(H,33,38)(H,34,35).

What are the key properties of 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide?

3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 123166280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).