2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione

C19H21N3O2 — CID 3435846

IUPAC2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCNCC1
InChIInChI=1S/C19H21N3O2/c23-18-15-6-1-4-14-5-2-7-16(17(14)15)19(24)22(18)11-3-10-21-12-8-20-9-13-21/h1-2,4-7,20H,3,8-13H2
InChIKeyYEPHLATVKLJKRE-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.73
Rot. Bonds4

About 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione

2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 3435846) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
PubChem CID3435846
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCNCC1
InChIInChI=1S/C19H21N3O2/c23-18-15-6-1-4-14-5-2-7-16(17(14)15)19(24)22(18)11-3-10-21-12-8-20-9-13-21/h1-2,4-7,20H,3,8-13H2
InChIKeyYEPHLATVKLJKRE-UHFFFAOYSA-N
XLogP1.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide
CID 120706456
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[[8-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]isoindole-1,3-dione
CID 139959109
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[2-(4-hydroxypiperidin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 21393697
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
CID 9049016

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione (CID 3435846) is 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCNCC1.
What is the InChIKey of 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is YEPHLATVKLJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18-15-6-1-4-14-5-2-7-16(17(14)15)19(24)22(18)11-3-10-21-12-8-20-9-13-21/h1-2,4-7,20H,3,8-13H2.
What are the key properties of 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione?
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 323.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3435846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).