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

C28H29N5O5 — CID 20603025

IUPAC[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1C=COC=C1
InChIInChI=1S/C28H29N5O5/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32/h6-13,17-19,23H,14-15H2,1-4H3,(H,30,31)
InChIKeyXHQQAAWNKAGWIB-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.19
Rot. Bonds4

About [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate

[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate (PubChem CID 20603025) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Name[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate
PubChem CID20603025
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1C=COC=C1
InChIInChI=1S/C28H29N5O5/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32/h6-13,17-19,23H,14-15H2,1-4H3,(H,30,31)
InChIKeyXHQQAAWNKAGWIB-UHFFFAOYSA-N
XLogP6.19
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate?
The IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate (CID 20603025) is [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate.
What is the SMILES notation for [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate?
The canonical SMILES for [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1C=COC=C1.
What is the InChIKey of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate?
The InChIKey is XHQQAAWNKAGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32/h6-13,17-19,23H,14-15H2,1-4H3,(H,30,31).
What are the key properties of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate?
[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate is sourced from PubChem (CID 20603025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).