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

C26H23N5O3 — CID 60593086

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C26H23N5O3/c1-17(18-10-12-20(13-11-18)31-16-27-15-28-31)29-23(32)9-4-14-30-25(33)21-7-2-5-19-6-3-8-22(24(19)21)26(30)34/h2-3,5-8,10-13,15-17H,4,9,14H2,1H3,(H,29,32)
InChIKeyPNQSJYNCQUSOGR-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.67
Rot. Bonds7

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (PubChem CID 60593086) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
PubChem CID60593086
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C26H23N5O3/c1-17(18-10-12-20(13-11-18)31-16-27-15-28-31)29-23(32)9-4-14-30-25(33)21-7-2-5-19-6-3-8-22(24(19)21)26(30)34/h2-3,5-8,10-13,15-17H,4,9,14H2,1H3,(H,29,32)
InChIKeyPNQSJYNCQUSOGR-UHFFFAOYSA-N
XLogP3.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
2-naphthalen-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582783
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 31527278
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 60592964
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 47017963
3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 25397843
3-(4-methoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 24644422
3-thiophen-2-yl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 17398792

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (CID 60593086) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is CC(NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The InChIKey is PNQSJYNCQUSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-17(18-10-12-20(13-11-18)31-16-27-15-28-31)29-23(32)9-4-14-30-25(33)21-7-2-5-19-6-3-8-22(24(19)21)26(30)34/h2-3,5-8,10-13,15-17H,4,9,14H2,1H3,(H,29,32).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide has a molecular weight of 453.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 60593086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).