4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide

C24H29N3O3 — CID 9049016

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCCN1CCCCC1
InChIInChI=1S/C24H29N3O3/c28-21(25-13-7-16-26-14-2-1-3-15-26)12-6-17-27-23(29)19-10-4-8-18-9-5-11-20(22(18)19)24(27)30/h4-5,8-11H,1-3,6-7,12-17H2,(H,25,28)
InChIKeyUWXZMZJMXBQDIE-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.21
Rot. Bonds8

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide (PubChem CID 9049016) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
PubChem CID9049016
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCCN1CCCCC1
InChIInChI=1S/C24H29N3O3/c28-21(25-13-7-16-26-14-2-1-3-15-26)12-6-17-27-23(29)19-10-4-8-18-9-5-11-20(22(18)19)24(27)30/h4-5,8-11H,1-3,6-7,12-17H2,(H,25,28)
InChIKeyUWXZMZJMXBQDIE-UHFFFAOYSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide
CID 9050347
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
N-[2-(benzenesulfonyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55734054
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770177
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide (CID 9049016) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCCN1CCCCC1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
The InChIKey is UWXZMZJMXBQDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-21(25-13-7-16-26-14-2-1-3-15-26)12-6-17-27-23(29)19-10-4-8-18-9-5-11-20(22(18)19)24(27)30/h4-5,8-11H,1-3,6-7,12-17H2,(H,25,28).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide has a molecular weight of 407.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide is sourced from PubChem (CID 9049016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).