tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C26H22N4O6 — CID 130297290

About tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 130297290) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• PubChem CID: 130297290
• Molecular Formula: C26H22N4O6
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.15
• IUPAC Name: tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)c1c(O)c2ccc(C#N)c3c2n(c1=O)CC(c1ccc(C#N)cc1)O3
• InChI: InChI=1S/C26H22N4O6/c1-26(2,3)36-19(31)12-29-24(33)20-22(32)17-9-8-16(11-28)23-21(17)30(25(20)34)13-18(35-23)15-6-4-14(10-27)5-7-15/h4-9,18,32H,12-13H2,1-3H3,(H,29,33)
• InChIKey: CGBPSYLCOJKRSJ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 154.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 130297290) is tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2ccc(C#N)c3c2n(c1=O)CC(c1ccc(C#N)cc1)O3.

What is the InChIKey of tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

The InChIKey is CGBPSYLCOJKRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-26(2,3)36-19(31)12-29-24(33)20-22(32)17-9-8-16(11-28)23-21(17)30(25(20)34)13-18(35-23)15-6-4-14(10-27)5-7-15/h4-9,18,32H,12-13H2,1-3H3,(H,29,33).

What are the key properties of tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?

tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 486.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 130297290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).