ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

C26H31N3O6 — CID 135365725

IUPACethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC4COCCO4)c3nn1CC2C(C)(C)C
InChIInChI=1S/C26H31N3O6/c1-5-33-25(31)18-12-28-19(11-20(18)30)24-17-7-6-8-21(35-15-16-14-32-9-10-34-16)23(17)27-29(24)13-22(28)26(2,3)4/h6-8,11-12,16,22H,5,9-10,13-15H2,1-4H3
InChIKeyXGXDQBNGLHKYTP-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.44
Rot. Bonds5

About ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365725) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID135365725
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Nameethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC4COCCO4)c3nn1CC2C(C)(C)C
InChIInChI=1S/C26H31N3O6/c1-5-33-25(31)18-12-28-19(11-20(18)30)24-17-7-6-8-21(35-15-16-14-32-9-10-34-16)23(17)27-29(24)13-22(28)26(2,3)4/h6-8,11-12,16,22H,5,9-10,13-15H2,1-4H3
InChIKeyXGXDQBNGLHKYTP-UHFFFAOYSA-N
XLogP3.44
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365725) is ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC4COCCO4)c3nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The InChIKey is XGXDQBNGLHKYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-5-33-25(31)18-12-28-19(11-20(18)30)24-17-7-6-8-21(35-15-16-14-32-9-10-34-16)23(17)27-29(24)13-22(28)26(2,3)4/h6-8,11-12,16,22H,5,9-10,13-15H2,1-4H3.
What are the key properties of ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 135365725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).