2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

C24H17N3O5 — CID 3941057

IUPAC2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C24H17N3O5/c28-21-14-4-1-2-5-15(14)22(29)26(21)27-23(30)17-7-3-6-16-19(25-10-12-32-13-11-25)9-8-18(20(16)17)24(27)31/h1-9H,10-13H2
InChIKeyUMFVGIRPHPEBTA-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.48
Rot. Bonds2

About 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 3941057) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID3941057
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C24H17N3O5/c28-21-14-4-1-2-5-15(14)22(29)26(21)27-23(30)17-7-3-6-16-19(25-10-12-32-13-11-25)9-8-18(20(16)17)24(27)31/h1-9H,10-13H2
InChIKeyUMFVGIRPHPEBTA-UHFFFAOYSA-N
XLogP2.48
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 3941057) is 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2ccccc2C(=O)N1N1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is UMFVGIRPHPEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c28-21-14-4-1-2-5-15(14)22(29)26(21)27-23(30)17-7-3-6-16-19(25-10-12-32-13-11-25)9-8-18(20(16)17)24(27)31/h1-9H,10-13H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 427.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3941057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).