[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate

C24H23NO7S — CID 176878545

IUPAC[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1)C3)C2=O
InChIInChI=1S/C24H23NO7S/c1-14(2)23(28)31-17-10-16-4-3-5-18-20(16)19(11-17)22(27)25(21(18)26)32-33(29,30)13-24-8-6-15(12-24)7-9-24/h3-5,10-11,15H,1,6-9,12-13H2,2H3
InChIKeyDGRLOCOQNHBLET-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.76
Rot. Bonds6

About [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate

[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate (PubChem CID 176878545) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
PubChem CID176878545
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1)C3)C2=O
InChIInChI=1S/C24H23NO7S/c1-14(2)23(28)31-17-10-16-4-3-5-18-20(16)19(11-17)22(27)25(21(18)26)32-33(29,30)13-24-8-6-15(12-24)7-9-24/h3-5,10-11,15H,1,6-9,12-13H2,2H3
InChIKeyDGRLOCOQNHBLET-UHFFFAOYSA-N
XLogP3.76
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
CID 176878523
[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
CID 176878528
[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 142376906
O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate
CID 22624060
tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
CID 164941952
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214
(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate
CID 155226956
(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18327206
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfonylphenyl] 2-methylprop-2-enoate
CID 19360927
[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 166929513
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047
[3-[(E)-2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 155004805

Frequently Asked Questions

What is the IUPAC name of [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate (CID 176878545) is [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1)C3)C2=O.
What is the InChIKey of [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
The InChIKey is DGRLOCOQNHBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-14(2)23(28)31-17-10-16-4-3-5-18-20(16)19(11-17)22(27)25(21(18)26)32-33(29,30)13-24-8-6-15(12-24)7-9-24/h3-5,10-11,15H,1,6-9,12-13H2,2H3.
What are the key properties of [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate?
[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate has a molecular weight of 469.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 176878545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).