3-[2-[4-[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]ethyl]phenol

C33H38N8O — CID 130431209

About 3-[2-[4-[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]ethyl]phenol

3-[2-[4-[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]ethyl]phenol (PubChem CID 130431209) has the molecular formula C33H38N8O and a molecular weight of 562.72 g/mol. Its IUPAC name is 3-[2-[4-[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]ethyl]phenol.

Molecular Properties

• Compound Name: 3-[2-[4-[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]ethyl]phenol
• PubChem CID: 130431209
• Molecular Formula: C33H38N8O
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.32
• IUPAC Name: 3-[2-[4-[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]ethyl]phenol
• SMILES: Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2cnn(CCc3cccc(O)c3)c2)c2n[nH]nc2n1
• InChI: InChI=1S/C33H38N8O/c34-29-20-28(30-31(37-29)39-40-38-30)27(24-21-36-41(22-24)18-10-23-5-4-8-26(42)19-23)9-17-35-33-14-11-32(12-15-33,13-16-33)25-6-2-1-3-7-25/h1-8,19-22,27,35,42H,9-18H2,(H3,34,37,38,39,40)
• InChIKey: WCGMSSRJEPVBBC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 130.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[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]ethyl]phenol?

The IUPAC name of 3-[2-[4-[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]ethyl]phenol (CID 130431209) is 3-[2-[4-[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]ethyl]phenol.

What is the SMILES notation for 3-[2-[4-[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]ethyl]phenol?

The canonical SMILES for 3-[2-[4-[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]ethyl]phenol is Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2cnn(CCc3cccc(O)c3)c2)c2n[nH]nc2n1.

What is the InChIKey of 3-[2-[4-[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]ethyl]phenol?

The InChIKey is WCGMSSRJEPVBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O/c34-29-20-28(30-31(37-29)39-40-38-30)27(24-21-36-41(22-24)18-10-23-5-4-8-26(42)19-23)9-17-35-33-14-11-32(12-15-33,13-16-33)25-6-2-1-3-7-25/h1-8,19-22,27,35,42H,9-18H2,(H3,34,37,38,39,40).

What are the key properties of 3-[2-[4-[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]ethyl]phenol?

3-[2-[4-[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]ethyl]phenol has a molecular weight of 562.72 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[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]ethyl]phenol is sourced from PubChem (CID 130431209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).