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

C28H29ClN6O3 — CID 24823233

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

[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate (PubChem CID 24823233) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate
• PubChem CID: 24823233
• Molecular Formula: C28H29ClN6O3
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.20
• IUPAC Name: [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate
• SMILES: Cc1cc(-c2cc(OC(=O)CN)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
• InChI: InChI=1S/C28H29ClN6O3/c1-18-14-19(23-16-22(8-9-24(23)29)38-26(36)17-30)15-25-27(18)32-28(34-33-25)31-20-4-6-21(7-5-20)37-13-12-35-10-2-3-11-35/h4-9,14-16H,2-3,10-13,17,30H2,1H3,(H,31,32,34)
• InChIKey: SOJNQHUFONCMOD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
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-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate?

The IUPAC name of [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate (CID 24823233) is [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate.

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

The canonical SMILES for [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate is Cc1cc(-c2cc(OC(=O)CN)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12.

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

The InChIKey is SOJNQHUFONCMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3/c1-18-14-19(23-16-22(8-9-24(23)29)38-26(36)17-30)15-25-27(18)32-28(34-33-25)31-20-4-6-21(7-5-20)37-13-12-35-10-2-3-11-35/h4-9,14-16H,2-3,10-13,17,30H2,1H3,(H,31,32,34).

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

[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate has a molecular weight of 533.03 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate is sourced from PubChem (CID 24823233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).