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

C26H25N3O4 — CID 5174194

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C26H25N3O4/c30-23(27-21-10-1-2-11-22(21)28-14-16-33-17-15-28)12-5-13-29-25(31)19-8-3-6-18-7-4-9-20(24(18)19)26(29)32/h1-4,6-11H,5,12-17H2,(H,27,30)
InChIKeyWDKQWUYZOGUCRK-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.69
Rot. Bonds6

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide (PubChem CID 5174194) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide
PubChem CID5174194
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C26H25N3O4/c30-23(27-21-10-1-2-11-22(21)28-14-16-33-17-15-28)12-5-13-29-25(31)19-8-3-6-18-7-4-9-20(24(18)19)26(29)32/h1-4,6-11H,5,12-17H2,(H,27,30)
InChIKeyWDKQWUYZOGUCRK-UHFFFAOYSA-N
XLogP3.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.69
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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 55723105
6-amino-N-(2-morpholin-4-ylphenyl)hexanamide
CID 43708115
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8839205
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide
CID 7922287
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide
CID 7922288
2-bromo-N-(2-morpholin-4-ylphenyl)acetamide
CID 60650852
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-(2-morpholin-4-ylphenyl)-3-piperidin-1-ylpropanamide
CID 110688369
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(2-morpholin-4-ylphenyl)propanamide
CID 9154507
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 26686954
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide (CID 5174194) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1N1CCOCC1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide?
The InChIKey is WDKQWUYZOGUCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-23(27-21-10-1-2-11-22(21)28-14-16-33-17-15-28)12-5-13-29-25(31)19-8-3-6-18-7-4-9-20(24(18)19)26(29)32/h1-4,6-11H,5,12-17H2,(H,27,30).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide has a molecular weight of 443.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 5174194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).