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

C₃₁H₃₅N₅O₃ — CID 143121631

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

[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate (PubChem CID 143121631) has the molecular formula C₃₁H₃₅N₅O₃ and a molecular weight of 525.65 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] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate
• PubChem CID: 143121631
• Molecular Formula: C₃₁H₃₅N₅O₃
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate
• SMILES: Cc1ccc(OC(=O)C(C)C)cc1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
• InChI: InChI=1S/C31H35N5O3/c1-20(2)30(37)39-26-10-7-21(3)27(19-26)23-17-22(4)29-28(18-23)34-35-31(33-29)32-24-8-11-25(12-9-24)38-16-15-36-13-5-6-14-36/h7-12,17-20H,5-6,13-16H2,1-4H3,(H,32,33,35)
• InChIKey: QSDQAKNSLHHYFT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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] 2-methylpropanoate?

The IUPAC name of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate (CID 143121631) is [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate.

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] 2-methylpropanoate?

The canonical SMILES for [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate is Cc1ccc(OC(=O)C(C)C)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] 2-methylpropanoate?

The InChIKey is QSDQAKNSLHHYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-20(2)30(37)39-26-10-7-21(3)27(19-26)23-17-22(4)29-28(18-23)34-35-31(33-29)32-24-8-11-25(12-9-24)38-16-15-36-13-5-6-14-36/h7-12,17-20H,5-6,13-16H2,1-4H3,(H,32,33,35).

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] 2-methylpropanoate?

[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate has a molecular weight of 525.65 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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] 2-methylpropanoate is sourced from PubChem (CID 143121631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143121631 — identifiers, structure, computed properties (public domain)

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