tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

C24H22N4O5S — CID 58266606

IUPACtert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2cnc(C#N)cc2c2cc(-c3ccc(COS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C24H22N4O5S/c1-24(2,3)33-23(29)28-21-13-26-18(11-25)10-19(21)20-9-17(12-27-22(20)28)16-7-5-15(6-8-16)14-32-34(4,30)31/h5-10,12-13H,14H2,1-4H3
InChIKeyGALYNILQEXPZKT-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 58266606) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID58266606
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Nametert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2cnc(C#N)cc2c2cc(-c3ccc(COS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C24H22N4O5S/c1-24(2,3)33-23(29)28-21-13-26-18(11-25)10-19(21)20-9-17(12-27-22(20)28)16-7-5-15(6-8-16)14-32-34(4,30)31/h5-10,12-13H,14H2,1-4H3
InChIKeyGALYNILQEXPZKT-UHFFFAOYSA-N
XLogP4.38
TPSA124.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The IUPAC name of tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 58266606) is tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is CC(C)(C)OC(=O)n1c2cnc(C#N)cc2c2cc(-c3ccc(COS(C)(=O)=O)cc3)cnc21.
What is the InChIKey of tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The InChIKey is GALYNILQEXPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-24(2,3)33-23(29)28-21-13-26-18(11-25)10-19(21)20-9-17(12-27-22(20)28)16-7-5-15(6-8-16)14-32-34(4,30)31/h5-10,12-13H,14H2,1-4H3.
What are the key properties of tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-12-[4-(methylsulfonyloxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 58266606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).