2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C25H34N6O4S — CID 135981254

About 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135981254) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135981254
• Molecular Formula: C25H34N6O4S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC5CC(CN(C)C5)C4)ccc3OCC)nn12
• InChI: InChI=1S/C25H34N6O4S/c1-5-7-22-26-16(3)23-25(32)27-24(28-31(22)23)20-11-19(8-9-21(20)35-6-2)36(33,34)30-14-17-10-18(15-30)13-29(4)12-17/h8-9,11,17-18H,5-7,10,12-15H2,1-4H3,(H,27,28,32)
• InChIKey: MVWOAMAKFORUPB-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135981254) is 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC5CC(CN(C)C5)C4)ccc3OCC)nn12.

What is the InChIKey of 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is MVWOAMAKFORUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-5-7-22-26-16(3)23-25(32)27-24(28-31(22)23)20-11-19(8-9-21(20)35-6-2)36(33,34)30-14-17-10-18(15-30)13-29(4)12-17/h8-9,11,17-18H,5-7,10,12-15H2,1-4H3,(H,27,28,32).

What are the key properties of 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 514.65 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135981254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).