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

C25H19N3O3 — CID 31030912

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H19N3O3/c29-22(27-18-14-17-6-1-2-11-21(17)26-15-18)12-5-13-28-24(30)19-9-3-7-16-8-4-10-20(23(16)19)25(28)31/h1-4,6-11,14-15H,5,12-13H2,(H,27,29)
InChIKeyCJQFIWIGPQXMFD-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.40
Rot. Bonds5

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide (PubChem CID 31030912) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
PubChem CID31030912
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H19N3O3/c29-22(27-18-14-17-6-1-2-11-21(17)26-15-18)12-5-13-28-24(30)19-9-3-7-16-8-4-10-20(23(16)19)25(28)31/h1-4,6-11,14-15H,5,12-13H2,(H,27,29)
InChIKeyCJQFIWIGPQXMFD-UHFFFAOYSA-N
XLogP4.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.40
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-pyridin-3-ylbutanamide
CID 2860847
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-(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
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
CID 31030904
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
4-oxo-4-(quinolin-3-ylamino)butanoic acid
CID 861757
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide (CID 31030912) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide?
The InChIKey is CJQFIWIGPQXMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-22(27-18-14-17-6-1-2-11-21(17)26-15-18)12-5-13-28-24(30)19-9-3-7-16-8-4-10-20(23(16)19)25(28)31/h1-4,6-11,14-15H,5,12-13H2,(H,27,29).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide has a molecular weight of 409.45 g/mol, XLogP of 4.40, 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-quinolin-3-ylbutanamide is sourced from PubChem (CID 31030912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).