5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one

C28H32N6O — CID 59837655

About 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one

5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one (PubChem CID 59837655) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one
• PubChem CID: 59837655
• Molecular Formula: C28H32N6O
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.26
• IUPAC Name: 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one
• SMILES: Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(=O)n(CCCN4CCCC4)c3)nnc2c1
• InChI: InChI=1S/C28H32N6O/c1-19-8-6-9-20(2)26(19)22-16-21(3)27-24(17-22)31-32-28(30-27)29-23-10-11-25(35)34(18-23)15-7-14-33-12-4-5-13-33/h6,8-11,16-18H,4-5,7,12-15H2,1-3H3,(H,29,30,32)
• InChIKey: PIRLBJFIZIXQCF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one?

The IUPAC name of 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one (CID 59837655) is 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one.

What is the SMILES notation for 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one?

The canonical SMILES for 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(=O)n(CCCN4CCCC4)c3)nnc2c1.

What is the InChIKey of 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one?

The InChIKey is PIRLBJFIZIXQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-19-8-6-9-20(2)26(19)22-16-21(3)27-24(17-22)31-32-28(30-27)29-23-10-11-25(35)34(18-23)15-7-14-33-12-4-5-13-33/h6,8-11,16-18H,4-5,7,12-15H2,1-3H3,(H,29,30,32).

What are the key properties of 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one?

5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one has a molecular weight of 468.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one is sourced from PubChem (CID 59837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).