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

C22H19N3O3 — CID 2851703

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1
InChIInChI=1S/C22H19N3O3/c26-19(24-14-15-5-3-11-23-13-15)10-4-12-25-21(27)17-8-1-6-16-7-2-9-18(20(16)17)22(25)28/h1-3,5-9,11,13H,4,10,12,14H2,(H,24,26)
InChIKeyCWPZSHSISUCXSC-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.93
Rot. Bonds6

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 2851703) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID2851703
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1
InChIInChI=1S/C22H19N3O3/c26-19(24-14-15-5-3-11-23-13-15)10-4-12-25-21(27)17-8-1-6-16-7-2-9-18(20(16)17)22(25)28/h1-3,5-9,11,13H,4,10,12,14H2,(H,24,26)
InChIKeyCWPZSHSISUCXSC-UHFFFAOYSA-N
XLogP2.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 2851703) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is CWPZSHSISUCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-19(24-14-15-5-3-11-23-13-15)10-4-12-25-21(27)17-8-1-6-16-7-2-9-18(20(16)17)22(25)28/h1-3,5-9,11,13H,4,10,12,14H2,(H,24,26).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 373.41 g/mol, XLogP of 2.93, 6 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-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 2851703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).