2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione

C20H21N3O3 — CID 2877226

IUPAC2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(C(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C20H21N3O3/c1-21-10-12-22(13-11-21)17(24)8-9-23-19(25)15-6-2-4-14-5-3-7-16(18(14)15)20(23)26/h2-7H,8-13H2,1H3
InChIKeyURNNJHXSXRXNJG-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.60
Rot. Bonds3

About 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione

2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2877226) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2877226
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(C(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C20H21N3O3/c1-21-10-12-22(13-11-21)17(24)8-9-23-19(25)15-6-2-4-14-5-3-7-16(18(14)15)20(23)26/h2-7H,8-13H2,1H3
InChIKeyURNNJHXSXRXNJG-UHFFFAOYSA-N
XLogP1.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 848359
2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 55646044
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 113202446
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 2906615
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
4-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110407023
ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
CID 4807784
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione (CID 2877226) is 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione is CN1CCN(C(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is URNNJHXSXRXNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-21-10-12-22(13-11-21)17(24)8-9-23-19(25)15-6-2-4-14-5-3-7-16(18(14)15)20(23)26/h2-7H,8-13H2,1H3.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione?
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 351.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2877226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).