[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

C26H28ClN3O3 — CID 5094196

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 5094196) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
• PubChem CID: 5094196
• Molecular Formula: C26H28ClN3O3
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.18
• IUPAC Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
• SMILES: CCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccnc3Cl)c2C1
• InChI: InChI=1S/C26H28ClN3O3/c1-4-26(2,3)16-11-12-20-18(14-16)23(17-8-5-6-9-19(17)29-20)25(32)33-15-22(31)30-21-10-7-13-28-24(21)27/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,30,31)
• InChIKey: WXAOIQUBXPKJLD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 5094196) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate.

What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is CCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccnc3Cl)c2C1.

What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

The InChIKey is WXAOIQUBXPKJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-4-26(2,3)16-11-12-20-18(14-16)23(17-8-5-6-9-19(17)29-20)25(32)33-15-22(31)30-21-10-7-13-28-24(21)27/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,30,31).

What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate?

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 5094196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).