3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate

C33H39N3O6S — CID 3594229

IUPAC3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C33H39N3O6S/c1-3-18-35(19-4-2)43(40,41)25-14-12-24(13-15-25)33(39)42-23-9-22-36-31(37)27-11-8-10-26-29(34-20-6-5-7-21-34)17-16-28(30(26)27)32(36)38/h8,10-17H,3-7,9,18-23H2,1-2H3
InChIKeyRDZOPGMIBVTGSW-UHFFFAOYSA-N
MW605.76 g/mol
LogP5.48
Rot. Bonds12

About 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate

3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate (PubChem CID 3594229) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate
PubChem CID3594229
Molecular FormulaC33H39N3O6S
Molecular Weight605.76 g/mol
Exact Mass605.26
IUPAC Name3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C33H39N3O6S/c1-3-18-35(19-4-2)43(40,41)25-14-12-24(13-15-25)33(39)42-23-9-22-36-31(37)27-11-8-10-26-29(34-20-6-5-7-21-34)17-16-28(30(26)27)32(36)38/h8,10-17H,3-7,9,18-23H2,1-2H3
InChIKeyRDZOPGMIBVTGSW-UHFFFAOYSA-N
XLogP5.48
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)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-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate
CID 3903114
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
CID 5194188
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
CID 4556705
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate
CID 6737605
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate
CID 4138512
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 102440122
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate (CID 3594229) is 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate?
The InChIKey is RDZOPGMIBVTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-3-18-35(19-4-2)43(40,41)25-14-12-24(13-15-25)33(39)42-23-9-22-36-31(37)27-11-8-10-26-29(34-20-6-5-7-21-34)17-16-28(30(26)27)32(36)38/h8,10-17H,3-7,9,18-23H2,1-2H3.
What are the key properties of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate?
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate has a molecular weight of 605.76 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 3594229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).