2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione

C25H24N4O3 — CID 2917103

IUPAC2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H24N4O3/c30-22(28-16-14-27(15-17-28)21-10-1-2-12-26-21)11-5-13-29-24(31)19-8-3-6-18-7-4-9-20(23(18)19)25(29)32/h1-4,6-10,12H,5,11,13-17H2
InChIKeyFJLCFAZDVBCLFU-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.96
Rot. Bonds5

About 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione

2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2917103) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2917103
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H24N4O3/c30-22(28-16-14-27(15-17-28)21-10-1-2-12-26-21)11-5-13-29-24(31)19-8-3-6-18-7-4-9-20(23(18)19)25(29)32/h1-4,6-10,12H,5,11,13-17H2
InChIKeyFJLCFAZDVBCLFU-UHFFFAOYSA-N
XLogP2.96
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

Imnopitant
CID 9808518
2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
Cinuperone
CID 133832
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
2-Ethyl-9-methyl-13-[2-(naphthalen-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470737
2-Ethyl-5-fluoro-9-methyl-13-[2-(naphthalen-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470740
N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
CID 10448986
5H-Benzo(c)(1,8)naphthyridin-6-one
CID 12342815
[2,3-Dihydro-8-(4-methyl-1-piperazinyl)-1H-pyrrolo[3,2-g]isoquinolin-1-yl]-5-quinolinylmethanone
CID 44404241
2-Propyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 3593803
Netupitant; palonosetron
CID 78759283

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione (CID 2917103) is 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FJLCFAZDVBCLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-22(28-16-14-27(15-17-28)21-10-1-2-12-26-21)11-5-13-29-24(31)19-8-3-6-18-7-4-9-20(23(18)19)25(29)32/h1-4,6-10,12H,5,11,13-17H2.
What are the key properties of 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 428.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2917103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).