[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate

C33H32N6O3 — CID 149490706

About [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate

[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate (PubChem CID 149490706) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate
• PubChem CID: 149490706
• Molecular Formula: C33H32N6O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.25
• IUPAC Name: [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate
• SMILES: Cc1ccc(OC(=O)c2cccnc2)cc1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
• InChI: InChI=1S/C33H32N6O3/c1-22-7-10-28(42-32(40)24-6-5-13-34-21-24)20-29(22)25-18-23(2)31-30(19-25)37-38-33(36-31)35-26-8-11-27(12-9-26)41-17-16-39-14-3-4-15-39/h5-13,18-21H,3-4,14-17H2,1-2H3,(H,35,36,38)
• InChIKey: ZFAMKEGHOXEYMB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate?

The IUPAC name of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate (CID 149490706) is [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate.

What is the SMILES notation for [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate?

The canonical SMILES for [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate is Cc1ccc(OC(=O)c2cccnc2)cc1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1.

What is the InChIKey of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate?

The InChIKey is ZFAMKEGHOXEYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-22-7-10-28(42-32(40)24-6-5-13-34-21-24)20-29(22)25-18-23(2)31-30(19-25)37-38-33(36-31)35-26-8-11-27(12-9-26)41-17-16-39-14-3-4-15-39/h5-13,18-21H,3-4,14-17H2,1-2H3,(H,35,36,38).

What are the key properties of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate?

[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 149490706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).