[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C24H24IN3O3 — CID 23887927

About [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23887927) has the molecular formula C24H24IN3O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

• Compound Name: [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• PubChem CID: 23887927
• Molecular Formula: C24H24IN3O3
• Molecular Weight: 529.38 g/mol
• Exact Mass: 529.09
• IUPAC Name: [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• SMILES: CCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(I)cc3)c2C1
• InChI: InChI=1S/C24H24IN3O3/c1-3-28-13-12-21-19(14-28)22(18-6-4-5-7-20(18)27-21)24(30)31-15(2)23(29)26-17-10-8-16(25)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,26,29)
• InChIKey: ZNPUQBDURYUDAL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The IUPAC name of [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23887927) is [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

What is the SMILES notation for [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The canonical SMILES for [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(I)cc3)c2C1.

What is the InChIKey of [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The InChIKey is ZNPUQBDURYUDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN3O3/c1-3-28-13-12-21-19(14-28)22(18-6-4-5-7-20(18)27-21)24(30)31-15(2)23(29)26-17-10-8-16(25)9-11-17/h4-11,15H,3,12-14H2,1-2H3,(H,26,29).

What are the key properties of [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 529.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23887927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).