[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C26H23N3O5 — CID 2603960

IUPAC[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H23N3O5/c30-23(28(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20)18-34-24(31)17-29-26(33)22-14-8-7-13-21(22)25(32)27-29/h1-14H,15-18H2,(H,27,32)
InChIKeyJFXWLALJPWZJCI-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.46
Rot. Bonds8

About [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2603960) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2603960
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H23N3O5/c30-23(28(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20)18-34-24(31)17-29-26(33)22-14-8-7-13-21(22)25(32)27-29/h1-14H,15-18H2,(H,27,32)
InChIKeyJFXWLALJPWZJCI-UHFFFAOYSA-N
XLogP2.46
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2603960) is [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is JFXWLALJPWZJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c30-23(28(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20)18-34-24(31)17-29-26(33)22-14-8-7-13-21(22)25(32)27-29/h1-14H,15-18H2,(H,27,32).
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 457.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2603960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).