3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol

C32H36N8O — CID 130435820

About 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol

3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol (PubChem CID 130435820) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol
• PubChem CID: 130435820
• Molecular Formula: C32H36N8O
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.30
• IUPAC Name: 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol
• SMILES: Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccn(Cc3cccc(O)c3)n2)c2n[nH]nc2n1
• InChI: InChI=1S/C32H36N8O/c33-28-20-26(29-30(35-28)37-39-36-29)25(27-10-18-40(38-27)21-22-5-4-8-24(41)19-22)9-17-34-32-14-11-31(12-15-32,13-16-32)23-6-2-1-3-7-23/h1-8,10,18-20,25,34,41H,9,11-17,21H2,(H3,33,35,36,37,39)
• InChIKey: QVAUFWIEXDPUDL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 130.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol?

The IUPAC name of 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol (CID 130435820) is 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol.

What is the SMILES notation for 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol?

The canonical SMILES for 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol is Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccn(Cc3cccc(O)c3)n2)c2n[nH]nc2n1.

What is the InChIKey of 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol?

The InChIKey is QVAUFWIEXDPUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O/c33-28-20-26(29-30(35-28)37-39-36-29)25(27-10-18-40(38-27)21-22-5-4-8-24(41)19-22)9-17-34-32-14-11-31(12-15-32,13-16-32)23-6-2-1-3-7-23/h1-8,10,18-20,25,34,41H,9,11-17,21H2,(H3,33,35,36,37,39).

What are the key properties of 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol?

3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol has a molecular weight of 548.70 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]pyrazol-1-yl]methyl]phenol is sourced from PubChem (CID 130435820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).