2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate

C24H28N2O4 — CID 3392794

IUPAC2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
SMILESCCCCC(=O)OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C24H28N2O4/c1-2-3-10-21(27)30-16-15-26-23(28)18-9-7-8-17-20(25-13-5-4-6-14-25)12-11-19(22(17)18)24(26)29/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyUJVZIZSSXKBQKH-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.16
Rot. Bonds7

About 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate

2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate (PubChem CID 3392794) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate.

Molecular Properties

Compound Name2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
PubChem CID3392794
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
SMILESCCCCC(=O)OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C24H28N2O4/c1-2-3-10-21(27)30-16-15-26-23(28)18-9-7-8-17-20(25-13-5-4-6-14-25)12-11-19(22(17)18)24(26)29/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyUJVZIZSSXKBQKH-UHFFFAOYSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate?
The IUPAC name of 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate (CID 3392794) is 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate.
What is the SMILES notation for 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate?
The canonical SMILES for 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate is CCCCC(=O)OCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O.
What is the InChIKey of 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate?
The InChIKey is UJVZIZSSXKBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-3-10-21(27)30-16-15-26-23(28)18-9-7-8-17-20(25-13-5-4-6-14-25)12-11-19(22(17)18)24(26)29/h7-9,11-12H,2-6,10,13-16H2,1H3.
What are the key properties of 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate?
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate has a molecular weight of 408.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate is sourced from PubChem (CID 3392794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).