4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide

C21H24N2O3 — CID 4810982

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
SMILESCCC(CC)NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C21H24N2O3/c1-3-15(4-2)22-18(24)12-7-13-23-20(25)16-10-5-8-14-9-6-11-17(19(14)16)21(23)26/h5-6,8-11,15H,3-4,7,12-13H2,1-2H3,(H,22,24)
InChIKeyPKBOXBCZDMXGOH-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.52
Rot. Bonds7

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide (PubChem CID 4810982) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
PubChem CID4810982
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
SMILESCCC(CC)NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C21H24N2O3/c1-3-15(4-2)22-18(24)12-7-13-23-20(25)16-10-5-8-14-9-6-11-17(19(14)16)21(23)26/h5-6,8-11,15H,3-4,7,12-13H2,1-2H3,(H,22,24)
InChIKeyPKBOXBCZDMXGOH-UHFFFAOYSA-N
XLogP3.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
2-(2-oxobenzo[cd]indol-1-yl)-N-pentan-3-ylacetamide
CID 7894073
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 55723105
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide
CID 134029343

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide (CID 4810982) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide is CCC(CC)NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide?
The InChIKey is PKBOXBCZDMXGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-15(4-2)22-18(24)12-7-13-23-20(25)16-10-5-8-14-9-6-11-17(19(14)16)21(23)26/h5-6,8-11,15H,3-4,7,12-13H2,1-2H3,(H,22,24).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide has a molecular weight of 352.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide is sourced from PubChem (CID 4810982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).