3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide

C34H48N8O2 — CID 162365738

About 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide

3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide (PubChem CID 162365738) has the molecular formula C34H48N8O2 and a molecular weight of 600.81 g/mol. Its IUPAC name is 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide
• PubChem CID: 162365738
• Molecular Formula: C34H48N8O2
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.39
• IUPAC Name: 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide
• SMILES: CCc1cnccc1CNC(=O)c1cccc(NCc2nnc(C3CCNCN3)n2CCC23CC(C)CC(O)CC(C2)C3)c1
• InChI: InChI=1S/C34H48N8O2/c1-3-25-19-35-10-7-27(25)20-38-33(44)26-5-4-6-28(15-26)37-21-31-40-41-32(30-8-11-36-22-39-30)42(31)12-9-34-16-23(2)13-29(43)14-24(17-34)18-34/h4-7,10,15,19,23-24,29-30,36-37,39,43H,3,8-9,11-14,16-18,20-22H2,1-2H3,(H,38,44)
• InChIKey: XBOWEIPFSGOFEL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 129.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide?

The IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide (CID 162365738) is 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide.

What is the SMILES notation for 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide?

The canonical SMILES for 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide is CCc1cnccc1CNC(=O)c1cccc(NCc2nnc(C3CCNCN3)n2CCC23CC(C)CC(O)CC(C2)C3)c1.

What is the InChIKey of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide?

The InChIKey is XBOWEIPFSGOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O2/c1-3-25-19-35-10-7-27(25)20-38-33(44)26-5-4-6-28(15-26)37-21-31-40-41-32(30-8-11-36-22-39-30)42(31)12-9-34-16-23(2)13-29(43)14-24(17-34)18-34/h4-7,10,15,19,23-24,29-30,36-37,39,43H,3,8-9,11-14,16-18,20-22H2,1-2H3,(H,38,44).

What are the key properties of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide?

3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide has a molecular weight of 600.81 g/mol, XLogP of 4.33, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 162365738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).