[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C44H64N6O6 — CID 20816753

About [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20816753) has the molecular formula C44H64N6O6 and a molecular weight of 773.03 g/mol. Its IUPAC name is [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 20816753
• Molecular Formula: C44H64N6O6
• Molecular Weight: 773.03 g/mol
• Exact Mass: 772.49
• IUPAC Name: [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(OC(=O)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C44H64N6O6/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)41(51)46-35-28-34(21-20-30(35)4)39-47-40-38(55-43(52)36-31(5)26-29(3)27-32(36)6)37(45-7)42(50(40)48-39)56-44(53)49-22-24-54-25-23-49/h20-21,28-29,31-33,36H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48)
• InChIKey: RHFWITSEBQQMIG-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.03
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20816753) is [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(OC(=O)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is RHFWITSEBQQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O6/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)41(51)46-35-28-34(21-20-30(35)4)39-47-40-38(55-43(52)36-31(5)26-29(3)27-32(36)6)37(45-7)42(50(40)48-39)56-44(53)49-22-24-54-25-23-49/h20-21,28-29,31-33,36H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48).

What are the key properties of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 773.03 g/mol, XLogP of 10.52, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20816753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).