3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate

C23H20N2O4 — CID 2867033

IUPAC3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)OCCCc1ccncc1
InChIInChI=1S/C23H20N2O4/c26-20(29-15-3-4-16-9-12-24-13-10-16)11-14-25-22(27)18-7-1-5-17-6-2-8-19(21(17)18)23(25)28/h1-2,5-10,12-13H,3-4,11,14-15H2
InChIKeyLZFKWFRGBQOESF-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.40
Rot. Bonds7

About 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate

3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate (PubChem CID 2867033) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate
PubChem CID2867033
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)OCCCc1ccncc1
InChIInChI=1S/C23H20N2O4/c26-20(29-15-3-4-16-9-12-24-13-10-16)11-14-25-22(27)18-7-1-5-17-6-2-8-19(21(17)18)23(25)28/h1-2,5-10,12-13H,3-4,11,14-15H2
InChIKeyLZFKWFRGBQOESF-UHFFFAOYSA-N
XLogP3.40
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorobenzyl)-1-oxo-3-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 2826337
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 2851703
[4-(Naphthalene-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 787271
2-(Pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2851045
2-Pyridin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 971219
6-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(pyridin-3-ylmethyl)hexanamide
CID 3727149
6,13-Bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 15401784
Ethyl 1-(5-isoquinolinylmethyl)-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190375
1-Morpholin-4-yl-3-(3-naphthalen-2-yl-4-pyridinyl)propan-1-one
CID 164622870
2-(2-Pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 305345
6,13-Bis[(pyridin-3-yl)methyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 2925566
2-Pyridin-3-ylbenzo[de]isoquinoline-1,3-dione
CID 854265

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate?
The IUPAC name of 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate (CID 2867033) is 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate is O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)OCCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate?
The InChIKey is LZFKWFRGBQOESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-20(29-15-3-4-16-9-12-24-13-10-16)11-14-25-22(27)18-7-1-5-17-6-2-8-19(21(17)18)23(25)28/h1-2,5-10,12-13H,3-4,11,14-15H2.
What are the key properties of 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate?
3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate has a molecular weight of 388.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoate is sourced from PubChem (CID 2867033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).