(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate

C23H25NO5S — CID 118490597

IUPAC(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C1CC3CCC1C3)C2=O
InChIInChI=1S/C23H25NO5S/c1-2-3-5-15-10-11-19-21-17(15)6-4-7-18(21)22(25)24(23(19)26)29-30(27,28)20-13-14-8-9-16(20)12-14/h4,6-7,10-11,14,16,20H,2-3,5,8-9,12-13H2,1H3
InChIKeyQCGCTUSXELNVSD-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.23
Rot. Bonds6

About (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate

(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 118490597) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
PubChem CID118490597
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C1CC3CCC1C3)C2=O
InChIInChI=1S/C23H25NO5S/c1-2-3-5-15-10-11-19-21-17(15)6-4-7-18(21)22(25)24(23(19)26)29-30(27,28)20-13-14-8-9-16(20)12-14/h4,6-7,10-11,14,16,20H,2-3,5,8-9,12-13H2,1H3
InChIKeyQCGCTUSXELNVSD-UHFFFAOYSA-N
XLogP4.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate
CID 163855396
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 118490608
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
CID 159428376
[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
CID 153301258
2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione
CID 162608149
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370478
(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370494
(6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
CID 162606041
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059

Frequently Asked Questions

What is the IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate (CID 118490597) is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate is CCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C1CC3CCC1C3)C2=O.
What is the InChIKey of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is QCGCTUSXELNVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-2-3-5-15-10-11-19-21-17(15)6-4-7-18(21)22(25)24(23(19)26)29-30(27,28)20-13-14-8-9-16(20)12-14/h4,6-7,10-11,14,16,20H,2-3,5,8-9,12-13H2,1H3.
What are the key properties of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate?
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 427.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 118490597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).