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

C37H51N5O5 — CID 23379974

About [2-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 23379974) has the molecular formula C37H51N5O5 and a molecular weight of 645.85 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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: 23379974
• Molecular Formula: C37H51N5O5
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.39
• IUPAC Name: [2-(4-tert-butylphenyl)-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(-c4ccc(C(C)(C)C)cc4)nc23)C(C(C)(C)C)C1
• InChI: InChI=1S/C37H51N5O5/c1-22-19-26(36(5,6)7)29(27(20-22)37(8,9)10)46-33(43)28-25(21-38)32(47-34(44)41-15-17-45-18-16-41)42-31(28)39-30(40-42)23-11-13-24(14-12-23)35(2,3)4/h11-14,22,26-27,29H,15-20H2,1-10H3,(H,39,40)
• InChIKey: OPFCVNJBOLLQNF-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 121.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 23379974) is [2-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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(-c4ccc(C(C)(C)C)cc4)nc23)C(C(C)(C)C)C1.

What is the InChIKey of [2-(4-tert-butylphenyl)-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 OPFCVNJBOLLQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O5/c1-22-19-26(36(5,6)7)29(27(20-22)37(8,9)10)46-33(43)28-25(21-38)32(47-34(44)41-15-17-45-18-16-41)42-31(28)39-30(40-42)23-11-13-24(14-12-23)35(2,3)4/h11-14,22,26-27,29H,15-20H2,1-10H3,(H,39,40).

What are the key properties of [2-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 645.85 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylphenyl)-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 23379974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).