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

C44H66N6O4 — CID 22896039

IUPAC[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C44H66N6O4/c1-8-10-12-14-15-17-19-34(18-16-13-11-9-2)42(51)46-38-28-35(21-20-31(38)4)40-47-41-37(29-36-32(5)26-30(3)27-33(36)6)39(45-7)43(50(41)48-40)54-44(52)49-22-24-53-25-23-49/h20-21,28,30,32-34,36H,8-19,22-27,29H2,1-6H3,(H,46,51)(H,47,48)
InChIKeyGFURUIVKYYNGPZ-UHFFFAOYSA-N
MW743.05 g/mol
LogP11.16
Rot. Bonds18

About [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-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-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 22896039) has the molecular formula C44H66N6O4 and a molecular weight of 743.05 g/mol. Its IUPAC name is [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-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-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID22896039
Molecular FormulaC44H66N6O4
Molecular Weight743.05 g/mol
Exact Mass742.51
IUPAC Name[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C44H66N6O4/c1-8-10-12-14-15-17-19-34(18-16-13-11-9-2)42(51)46-38-28-35(21-20-31(38)4)40-47-41-37(29-36-32(5)26-30(3)27-33(36)6)39(45-7)43(50(41)48-40)54-44(52)49-22-24-53-25-23-49/h20-21,28,30,32-34,36H,8-19,22-27,29H2,1-6H3,(H,46,51)(H,47,48)
InChIKeyGFURUIVKYYNGPZ-UHFFFAOYSA-N
XLogP11.16
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.05
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-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-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 22896039) is [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-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-trimethylcyclohexyl)methyl]-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-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(CC2C(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-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is GFURUIVKYYNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N6O4/c1-8-10-12-14-15-17-19-34(18-16-13-11-9-2)42(51)46-38-28-35(21-20-31(38)4)40-47-41-37(29-36-32(5)26-30(3)27-33(36)6)39(45-7)43(50(41)48-40)54-44(52)49-22-24-53-25-23-49/h20-21,28,30,32-34,36H,8-19,22-27,29H2,1-6H3,(H,46,51)(H,47,48).
What are the key properties of [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-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-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 743.05 g/mol, XLogP of 11.16, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 22896039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).