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

C21H17N3O3 — CID 113202428

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccccn1
InChIInChI=1S/C21H17N3O3/c25-18(23-13-15-7-1-2-11-22-15)10-12-24-20(26)16-8-3-5-14-6-4-9-17(19(14)16)21(24)27/h1-9,11H,10,12-13H2,(H,23,25)
InChIKeyQURFNENONZMKEP-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.54
Rot. Bonds5

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

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 113202428) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
PubChem CID113202428
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccccn1
InChIInChI=1S/C21H17N3O3/c25-18(23-13-15-7-1-2-11-22-15)10-12-24-20(26)16-8-3-5-14-6-4-9-17(19(14)16)21(24)27/h1-9,11H,10,12-13H2,(H,23,25)
InChIKeyQURFNENONZMKEP-UHFFFAOYSA-N
XLogP2.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.54
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 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 113202428) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide is O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccccn1.
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is QURFNENONZMKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-18(23-13-15-7-1-2-11-22-15)10-12-24-20(26)16-8-3-5-14-6-4-9-17(19(14)16)21(24)27/h1-9,11H,10,12-13H2,(H,23,25).
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 359.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 113202428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).