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

C44H66N6O6 — CID 20669657

IUPAC[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C44H66N6O6/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)42(51)46-35-28-34(21-20-30(35)4)40-47-41-37(39(56-53)36-31(5)26-29(3)27-32(36)6)38(45-7)43(50(41)48-40)55-44(52)49-22-24-54-25-23-49/h20-21,28-29,31-33,36,39,53H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48)
InChIKeyLTUQZKNZOVRWSK-UHFFFAOYSA-N
MW775.05 g/mol
LogP11.14
Rot. Bonds19

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

[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20669657) has the molecular formula C44H66N6O6 and a molecular weight of 775.05 g/mol. Its IUPAC name is [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20669657
Molecular FormulaC44H66N6O6
Molecular Weight775.05 g/mol
Exact Mass774.50
IUPAC Name[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C44H66N6O6/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)42(51)46-35-28-34(21-20-30(35)4)40-47-41-37(39(56-53)36-31(5)26-29(3)27-32(36)6)38(45-7)43(50(41)48-40)55-44(52)49-22-24-54-25-23-49/h20-21,28-29,31-33,36,39,53H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48)
InChIKeyLTUQZKNZOVRWSK-UHFFFAOYSA-N
XLogP11.14
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.05
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20669657) is [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-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]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(OO)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]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is LTUQZKNZOVRWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N6O6/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)42(51)46-35-28-34(21-20-30(35)4)40-47-41-37(39(56-53)36-31(5)26-29(3)27-32(36)6)38(45-7)43(50(41)48-40)55-44(52)49-22-24-54-25-23-49/h20-21,28-29,31-33,36,39,53H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48).
What are the key properties of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 775.05 g/mol, XLogP of 11.14, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20669657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).