(2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C24H33N5O4 — CID 18339593

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18339593) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 18339593
• Molecular Formula: C24H33N5O4
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.25
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)N1CCC(C)CC1
• InChI: InChI=1S/C24H33N5O4/c1-13-7-9-28(10-8-13)24(31)33-22-19(25-6)18(21-26-17(5)27-29(21)22)23(30)32-20-15(3)11-14(2)12-16(20)4/h13-16,20H,7-12H2,1-5H3,(H,26,27)
• InChIKey: WYSZMHLYUZTVLH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.98
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 (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18339593) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)N1CCC(C)CC1.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is WYSZMHLYUZTVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-13-7-9-28(10-8-13)24(31)33-22-19(25-6)18(21-26-17(5)27-29(21)22)23(30)32-20-15(3)11-14(2)12-16(20)4/h13-16,20H,7-12H2,1-5H3,(H,26,27).

What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(4-methylpiperidine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18339593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).