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

C37H51N5O5 — CID 70910438

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

[2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 70910438) has the molecular formula C37H51N5O5 and a molecular weight of 645.85 g/mol. Its IUPAC name is [2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 70910438
• Molecular Formula: C37H51N5O5
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.39
• IUPAC Name: [2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: CCCCc1ccc(-c2nc3c(C(=O)OC4C(CCCC)CC(C)CC4CCCC)c(C#N)c(OC(=O)N4CCOCC4)n3[nH]2)cc1
• InChI: InChI=1S/C37H51N5O5/c1-5-8-11-26-14-16-27(17-15-26)33-39-34-31(30(24-38)35(42(34)40-33)47-37(44)41-18-20-45-21-19-41)36(43)46-32-28(12-9-6-2)22-25(4)23-29(32)13-10-7-3/h14-17,25,28-29,32H,5-13,18-23H2,1-4H3,(H,39,40)
• InChIKey: RKORUPLOSFQNAG-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 121.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 70910438) is [2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

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

The canonical SMILES for [2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is CCCCc1ccc(-c2nc3c(C(=O)OC4C(CCCC)CC(C)CC4CCCC)c(C#N)c(OC(=O)N4CCOCC4)n3[nH]2)cc1.

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

The InChIKey is RKORUPLOSFQNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O5/c1-5-8-11-26-14-16-27(17-15-26)33-39-34-31(30(24-38)35(42(34)40-33)47-37(44)41-18-20-45-21-19-41)36(43)46-32-28(12-9-6-2)22-25(4)23-29(32)13-10-7-3/h14-17,25,28-29,32H,5-13,18-23H2,1-4H3,(H,39,40).

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

[2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 645.85 g/mol, XLogP of 7.94, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-butylphenyl)-6-cyano-7-(2,6-dibutyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 70910438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).