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

C21H17N3O3 — CID 2860847

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccnc1
InChIInChI=1S/C21H17N3O3/c25-18(23-15-7-3-11-22-13-15)10-4-12-24-20(26)16-8-1-5-14-6-2-9-17(19(14)16)21(24)27/h1-3,5-9,11,13H,4,10,12H2,(H,23,25)
InChIKeyHAXIMWNSPYIDQR-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.25
Rot. Bonds5

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide (PubChem CID 2860847) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
PubChem CID2860847
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccnc1
InChIInChI=1S/C21H17N3O3/c25-18(23-15-7-3-11-22-13-15)10-4-12-24-20(26)16-8-1-5-14-6-2-9-17(19(14)16)21(24)27/h1-3,5-9,11,13H,4,10,12H2,(H,23,25)
InChIKeyHAXIMWNSPYIDQR-UHFFFAOYSA-N
XLogP3.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-quinolin-3-ylbutanamide
CID 31030912
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
CID 39864050
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide
CID 3111817

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide (CID 2860847) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccnc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide?
The InChIKey is HAXIMWNSPYIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-18(23-15-7-3-11-22-13-15)10-4-12-24-20(26)16-8-1-5-14-6-2-9-17(19(14)16)21(24)27/h1-3,5-9,11,13H,4,10,12H2,(H,23,25).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide has a molecular weight of 359.39 g/mol, XLogP of 3.25, 5 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-pyridin-3-ylbutanamide is sourced from PubChem (CID 2860847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).