2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate

C23H26N2O5 — CID 3495785

IUPAC2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
SMILESCCCCC(=O)OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C23H26N2O5/c1-2-3-7-20(26)30-15-12-25-22(27)17-6-4-5-16-19(24-10-13-29-14-11-24)9-8-18(21(16)17)23(25)28/h4-6,8-9H,2-3,7,10-15H2,1H3
InChIKeyDJIGGSYEQZTPAJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.01
Rot. Bonds7

About 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate

2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate (PubChem CID 3495785) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate.

Molecular Properties

Compound Name2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
PubChem CID3495785
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
SMILESCCCCC(=O)OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C23H26N2O5/c1-2-3-7-20(26)30-15-12-25-22(27)17-6-4-5-16-19(24-10-13-29-14-11-24)9-8-18(21(16)17)23(25)28/h4-6,8-9H,2-3,7,10-15H2,1H3
InChIKeyDJIGGSYEQZTPAJ-UHFFFAOYSA-N
XLogP3.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.01
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-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate?
The IUPAC name of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate (CID 3495785) is 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate.
What is the SMILES notation for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate?
The canonical SMILES for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate is CCCCC(=O)OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.
What is the InChIKey of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate?
The InChIKey is DJIGGSYEQZTPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-3-7-20(26)30-15-12-25-22(27)17-6-4-5-16-19(24-10-13-29-14-11-24)9-8-18(21(16)17)23(25)28/h4-6,8-9H,2-3,7,10-15H2,1H3.
What are the key properties of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate?
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate has a molecular weight of 410.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate is sourced from PubChem (CID 3495785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).