2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate

C20H15N3O5 — CID 2401313

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O
InChIInChI=1S/C20H15N3O5/c1-22-17(24)13-7-3-2-6-12(13)16(21-22)20(27)28-11-10-23-18(25)14-8-4-5-9-15(14)19(23)26/h2-9H,10-11H2,1H3
InChIKeyAYJCOMIRJDLOSN-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.39
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2401313) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2401313
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O
InChIInChI=1S/C20H15N3O5/c1-22-17(24)13-7-3-2-6-12(13)16(21-22)20(27)28-11-10-23-18(25)14-8-4-5-9-15(14)19(23)26/h2-9H,10-11H2,1H3
InChIKeyAYJCOMIRJDLOSN-UHFFFAOYSA-N
XLogP1.39
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2401313) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is AYJCOMIRJDLOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-22-17(24)13-7-3-2-6-12(13)16(21-22)20(27)28-11-10-23-18(25)14-8-4-5-9-15(14)19(23)26/h2-9H,10-11H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2401313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).