[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C23H23N3O5 — CID 4007940

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC(C)O1
InChIInChI=1S/C23H23N3O5/c1-15-12-25(13-16(2)31-15)20(27)14-30-23(29)21-18-10-6-7-11-19(18)22(28)26(24-21)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3
InChIKeyZGXQWPUXUHXHGQ-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.18
Rot. Bonds4

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 4007940) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID4007940
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC(C)O1
InChIInChI=1S/C23H23N3O5/c1-15-12-25(13-16(2)31-15)20(27)14-30-23(29)21-18-10-6-7-11-19(18)22(28)26(24-21)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3
InChIKeyZGXQWPUXUHXHGQ-UHFFFAOYSA-N
XLogP2.18
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 4007940) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CC1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is ZGXQWPUXUHXHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-12-25(13-16(2)31-15)20(27)14-30-23(29)21-18-10-6-7-11-19(18)22(28)26(24-21)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 4007940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).