3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate

C30H33N3O7S — CID 3903114

IUPAC3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C30H33N3O7S/c1-3-32(4-2)41(37,38)22-11-9-21(10-12-22)30(36)40-18-6-15-33-28(34)24-8-5-7-23-26(31-16-19-39-20-17-31)14-13-25(27(23)24)29(33)35/h5,7-14H,3-4,6,15-20H2,1-2H3
InChIKeyMNGFCVGYSDISTA-UHFFFAOYSA-N
MW579.68 g/mol
LogP3.55
Rot. Bonds10

About 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate

3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate (PubChem CID 3903114) has the molecular formula C30H33N3O7S and a molecular weight of 579.68 g/mol. Its IUPAC name is 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate
PubChem CID3903114
Molecular FormulaC30H33N3O7S
Molecular Weight579.68 g/mol
Exact Mass579.20
IUPAC Name3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C30H33N3O7S/c1-3-32(4-2)41(37,38)22-11-9-21(10-12-22)30(36)40-18-6-15-33-28(34)24-8-5-7-23-26(31-16-19-39-20-17-31)14-13-25(27(23)24)29(33)35/h5,7-14H,3-4,6,15-20H2,1-2H3
InChIKeyMNGFCVGYSDISTA-UHFFFAOYSA-N
XLogP3.55
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate
CID 4277062
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate
CID 3594229
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
CID 5194188
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate
CID 6737605
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 158755595
ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate
CID 58690358
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
CID 4556705
2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690350
2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 89343143
2-benzoyloxyethyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42983355

Frequently Asked Questions

What is the IUPAC name of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate?
The IUPAC name of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate (CID 3903114) is 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1.
What is the InChIKey of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate?
The InChIKey is MNGFCVGYSDISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7S/c1-3-32(4-2)41(37,38)22-11-9-21(10-12-22)30(36)40-18-6-15-33-28(34)24-8-5-7-23-26(31-16-19-39-20-17-31)14-13-25(27(23)24)29(33)35/h5,7-14H,3-4,6,15-20H2,1-2H3.
What are the key properties of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate?
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate has a molecular weight of 579.68 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 3903114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).