2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate

C25H21N3O7 — CID 4114751

IUPAC2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O7/c29-23-19-6-2-5-18-21(26-9-12-34-13-10-26)8-7-20(22(18)19)24(30)27(23)11-14-35-25(31)16-3-1-4-17(15-16)28(32)33/h1-8,15H,9-14H2
InChIKeyLWTYWGXNNLQYRC-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.04
Rot. Bonds6

About 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate

2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate (PubChem CID 4114751) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate.

Molecular Properties

Compound Name2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate
PubChem CID4114751
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Name2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O7/c29-23-19-6-2-5-18-21(26-9-12-34-13-10-26)8-7-20(22(18)19)24(30)27(23)11-14-35-25(31)16-3-1-4-17(15-16)28(32)33/h1-8,15H,9-14H2
InChIKeyLWTYWGXNNLQYRC-UHFFFAOYSA-N
XLogP3.04
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate?
The IUPAC name of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate (CID 4114751) is 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate.
What is the SMILES notation for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate?
The canonical SMILES for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate is O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate?
The InChIKey is LWTYWGXNNLQYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7/c29-23-19-6-2-5-18-21(26-9-12-34-13-10-26)8-7-20(22(18)19)24(30)27(23)11-14-35-25(31)16-3-1-4-17(15-16)28(32)33/h1-8,15H,9-14H2.
What are the key properties of 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate?
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate has a molecular weight of 475.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate is sourced from PubChem (CID 4114751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).