6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide

C24H23N3O3 — CID 3727149

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1
InChIInChI=1S/C24H23N3O3/c28-21(26-16-17-7-6-13-25-15-17)12-2-1-3-14-27-23(29)19-10-4-8-18-9-5-11-20(22(18)19)24(27)30/h4-11,13,15H,1-3,12,14,16H2,(H,26,28)
InChIKeyCYKCXLPYVPTZBI-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.71
Rot. Bonds8

About 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide (PubChem CID 3727149) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide
PubChem CID3727149
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1
InChIInChI=1S/C24H23N3O3/c28-21(26-16-17-7-6-13-25-15-17)12-2-1-3-14-27-23(29)19-10-4-8-18-9-5-11-20(22(18)19)24(27)30/h4-11,13,15H,1-3,12,14,16H2,(H,26,28)
InChIKeyCYKCXLPYVPTZBI-UHFFFAOYSA-N
XLogP3.71
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide (CID 3727149) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide is O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide?
The InChIKey is CYKCXLPYVPTZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-21(26-16-17-7-6-13-25-15-17)12-2-1-3-14-27-23(29)19-10-4-8-18-9-5-11-20(22(18)19)24(27)30/h4-11,13,15H,1-3,12,14,16H2,(H,26,28).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide has a molecular weight of 401.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)hexanamide is sourced from PubChem (CID 3727149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).