2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide

C20H22N3O4+ — CID 7090688

IUPAC2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C20H21N3O4/c24-17(21-7-8-22-9-11-27-12-10-22)13-23-19(25)15-5-1-3-14-4-2-6-16(18(14)15)20(23)26/h1-6H,7-13H2,(H,21,24)/p+1
InChIKeyABZVMHMVMBBBNX-UHFFFAOYSA-O
MW368.41 g/mol
LogP-0.53
Rot. Bonds5

About 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide (PubChem CID 7090688) has the molecular formula C20H22N3O4+ and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
PubChem CID7090688
Molecular FormulaC20H22N3O4+
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C20H21N3O4/c24-17(21-7-8-22-9-11-27-12-10-22)13-23-19(25)15-5-1-3-14-4-2-6-16(18(14)15)20(23)26/h1-6H,7-13H2,(H,21,24)/p+1
InChIKeyABZVMHMVMBBBNX-UHFFFAOYSA-O
XLogP-0.53
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
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 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide (CID 7090688) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCC[NH+]1CCOCC1.
What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The InChIKey is ABZVMHMVMBBBNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O4/c24-17(21-7-8-22-9-11-27-12-10-22)13-23-19(25)15-5-1-3-14-4-2-6-16(18(14)15)20(23)26/h1-6H,7-13H2,(H,21,24)/p+1.
What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide has a molecular weight of 368.41 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide is sourced from PubChem (CID 7090688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).