6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C21H17N3O4 — CID 171716666

IUPAC6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1C=CC(=O)N1CCN1C(=O)c2cccc3c(N4CCC4)ccc(c23)C1=O
InChIInChI=1S/C21H17N3O4/c25-17-7-8-18(26)23(17)11-12-24-20(27)14-4-1-3-13-16(22-9-2-10-22)6-5-15(19(13)14)21(24)28/h1,3-8H,2,9-12H2
InChIKeyWTLCOMGGZXPGHO-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.57
Rot. Bonds4

About 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171716666) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID171716666
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1C=CC(=O)N1CCN1C(=O)c2cccc3c(N4CCC4)ccc(c23)C1=O
InChIInChI=1S/C21H17N3O4/c25-17-7-8-18(26)23(17)11-12-24-20(27)14-4-1-3-13-16(22-9-2-10-22)6-5-15(19(13)14)21(24)28/h1,3-8H,2,9-12H2
InChIKeyWTLCOMGGZXPGHO-UHFFFAOYSA-N
XLogP1.57
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 89343143
1-ethyl-6-(4-propyl-1,4-diazepan-1-yl)benzo[cd]indol-2-one
CID 10065681
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
CID 177480443
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate
CID 4138512
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 4567837
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690350
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
CID 172857623

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 171716666) is 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is O=C1C=CC(=O)N1CCN1C(=O)c2cccc3c(N4CCC4)ccc(c23)C1=O.
What is the InChIKey of 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is WTLCOMGGZXPGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-17-7-8-18(26)23(17)11-12-24-20(27)14-4-1-3-13-16(22-9-2-10-22)6-5-15(19(13)14)21(24)28/h1,3-8H,2,9-12H2.
What are the key properties of 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 375.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171716666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).