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

C24H23N5O3 — CID 2941202

IUPAC2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23N5O3/c30-20(27-13-15-28(16-14-27)24-25-10-4-11-26-24)9-3-12-29-22(31)18-7-1-5-17-6-2-8-19(21(17)18)23(29)32/h1-2,4-8,10-11H,3,9,12-16H2
InChIKeyMVNHKLJUHKUGFF-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.35
Rot. Bonds5

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

2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2941202) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2941202
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23N5O3/c30-20(27-13-15-28(16-14-27)24-25-10-4-11-26-24)9-3-12-29-22(31)18-7-1-5-17-6-2-8-19(21(17)18)23(29)32/h1-2,4-8,10-11H,3,9,12-16H2
InChIKeyMVNHKLJUHKUGFF-UHFFFAOYSA-N
XLogP2.35
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132953
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
Senaparib
CID 68389008
2-(4-Methylphenyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
CID 2093195
Naphthalen-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 1280312
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
2-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
CID 44582113
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-
CID 10406539
[4-(4-Fluorophenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950502
(3-Methyl-4-pyrimidin-2-ylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 15950504

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione (CID 2941202) is 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is MVNHKLJUHKUGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c30-20(27-13-15-28(16-14-27)24-25-10-4-11-26-24)9-3-12-29-22(31)18-7-1-5-17-6-2-8-19(21(17)18)23(29)32/h1-2,4-8,10-11H,3,9,12-16H2.
What are the key properties of 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?
2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 429.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2941202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).