[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

C28H25N3O6 — CID 43026096

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 43026096) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
• PubChem CID: 43026096
• Molecular Formula: C28H25N3O6
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.17
• IUPAC Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
• SMILES: CC(NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H25N3O6/c1-18(20-11-12-23-24(15-20)36-14-13-35-23)29-25(32)17-37-28(34)26-21-9-5-6-10-22(21)27(33)31(30-26)16-19-7-3-2-4-8-19/h2-12,15,18H,13-14,16-17H2,1H3,(H,29,32)
• InChIKey: KOXGUYCBIXJQEX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?

The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (CID 43026096) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.

What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?

The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is CC(NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?

The InChIKey is KOXGUYCBIXJQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-18(20-11-12-23-24(15-20)36-14-13-35-23)29-25(32)17-37-28(34)26-21-9-5-6-10-22(21)27(33)31(30-26)16-19-7-3-2-4-8-19/h2-12,15,18H,13-14,16-17H2,1H3,(H,29,32).

What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 499.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 43026096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).