(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C28H34N6O4 — CID 20686422

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCNCC1
InChIInChI=1S/C28H34N6O4/c1-16-6-8-20(9-7-16)24-31-25-21(27(35)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(34(25)32-24)38-28(36)33-12-10-30-11-13-33/h6-9,17-19,23,30H,10-15H2,1-4H3,(H,31,32)
InChIKeyZAZBBRGWLBZKLO-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.82
Rot. Bonds4

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20686422) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20686422
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCNCC1
InChIInChI=1S/C28H34N6O4/c1-16-6-8-20(9-7-16)24-31-25-21(27(35)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(34(25)32-24)38-28(36)33-12-10-30-11-13-33/h6-9,17-19,23,30H,10-15H2,1-4H3,(H,31,32)
InChIKeyZAZBBRGWLBZKLO-UHFFFAOYSA-N
XLogP4.82
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20686422) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCNCC1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZAZBBRGWLBZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-16-6-8-20(9-7-16)24-31-25-21(27(35)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(34(25)32-24)38-28(36)33-12-10-30-11-13-33/h6-9,17-19,23,30H,10-15H2,1-4H3,(H,31,32).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperazine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20686422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).