[2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C31H47N5O5 — CID 15333107

About [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 15333107) has the molecular formula C31H47N5O5 and a molecular weight of 569.75 g/mol. Its IUPAC name is [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 15333107
• Molecular Formula: C31H47N5O5
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.36
• IUPAC Name: [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: CC1CC(C(C)(C)C)C(OC(=O)c2c(C#N)c(OC(=O)N3CCOCC3)n3[nH]c(C(C)(C)C)nc23)C(C(C)(C)C)C1
• InChI: InChI=1S/C31H47N5O5/c1-18-15-20(29(2,3)4)23(21(16-18)30(5,6)7)40-26(37)22-19(17-32)25(41-28(38)35-11-13-39-14-12-35)36-24(22)33-27(34-36)31(8,9)10/h18,20-21,23H,11-16H2,1-10H3,(H,33,34)
• InChIKey: YSNLPTDUBIZTQE-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 121.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 15333107) is [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is CC1CC(C(C)(C)C)C(OC(=O)c2c(C#N)c(OC(=O)N3CCOCC3)n3[nH]c(C(C)(C)C)nc23)C(C(C)(C)C)C1.

What is the InChIKey of [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is YSNLPTDUBIZTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O5/c1-18-15-20(29(2,3)4)23(21(16-18)30(5,6)7)40-26(37)22-19(17-32)25(41-28(38)35-11-13-39-14-12-35)36-24(22)33-27(34-36)31(8,9)10/h18,20-21,23H,11-16H2,1-10H3,(H,33,34).

What are the key properties of [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 569.75 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 15333107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).