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

C28H33N5O4 — CID 58616619

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

(2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58616619) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 58616619
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCCCC1
• InChI: InChI=1S/C28H33N5O4/c1-17-11-13-20(14-12-17)24-30-25-21(27(34)36-23-18(2)9-8-10-19(23)3)22(29-4)26(33(25)31-24)37-28(35)32-15-6-5-7-16-32/h11-14,18-19,23H,5-10,15-16H2,1-3H3,(H,30,31)
• InChIKey: GMYZMZSPCCHJEJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58616619) is (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCCCC1.

What is the InChIKey of (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is GMYZMZSPCCHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17-11-13-20(14-12-17)24-30-25-21(27(34)36-23-18(2)9-8-10-19(23)3)22(29-4)26(33(25)31-24)37-28(35)32-15-6-5-7-16-32/h11-14,18-19,23H,5-10,15-16H2,1-3H3,(H,30,31).

What are the key properties of (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58616619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).