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

C26H25N3O4 — CID 42120764

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H25N3O4/c1-16(2)24(31)28-19-13-11-18(12-14-19)27-22(30)10-5-15-29-25(32)20-8-3-6-17-7-4-9-21(23(17)20)26(29)33/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyHYQQIQPDAQCPPK-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.45
Rot. Bonds7

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide (PubChem CID 42120764) 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-[4-(2-methylpropanoylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
PubChem CID42120764
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H25N3O4/c1-16(2)24(31)28-19-13-11-18(12-14-19)27-22(30)10-5-15-29-25(32)20-8-3-6-17-7-4-9-21(23(17)20)26(29)33/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyHYQQIQPDAQCPPK-UHFFFAOYSA-N
XLogP4.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
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-(4-methylsulfonylphenyl)butanamide
CID 26239284
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
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-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide (CID 42120764) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide is CC(C)C(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide?
The InChIKey is HYQQIQPDAQCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16(2)24(31)28-19-13-11-18(12-14-19)27-22(30)10-5-15-29-25(32)20-8-3-6-17-7-4-9-21(23(17)20)26(29)33/h3-4,6-9,11-14,16H,5,10,15H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide has a molecular weight of 443.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 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-[4-(2-methylpropanoylamino)phenyl]butanamide is sourced from PubChem (CID 42120764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).