2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

C27H25N3O5 — CID 55646044

IUPAC2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C27H25N3O5/c31-22-11-2-1-8-19(22)25(33)29-16-14-28(15-17-29)23(32)12-5-13-30-26(34)20-9-3-6-18-7-4-10-21(24(18)20)27(30)35/h1-4,6-11,31H,5,12-17H2
InChIKeyABPXHKNLZFBQPU-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 55646044) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
PubChem CID55646044
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C27H25N3O5/c31-22-11-2-1-8-19(22)25(33)29-16-14-28(15-17-29)23(32)12-5-13-30-26(34)20-9-3-6-18-7-4-10-21(24(18)20)27(30)35/h1-4,6-11,31H,5,12-17H2
InChIKeyABPXHKNLZFBQPU-UHFFFAOYSA-N
XLogP2.91
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 2877226
2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2870515
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806
4-chloro-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108568144
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
CID 4807784
2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
CID 27445775
2-[4-oxo-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
CID 46613632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (CID 55646044) is 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ABPXHKNLZFBQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c31-22-11-2-1-8-19(22)25(33)29-16-14-28(15-17-29)23(32)12-5-13-30-26(34)20-9-3-6-18-7-4-10-21(24(18)20)27(30)35/h1-4,6-11,31H,5,12-17H2.
What are the key properties of 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 471.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 55646044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).