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

C29H36N6O4 — CID 23393032

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

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393032) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-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-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 23393032
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-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(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C29H36N6O4/c1-17-7-9-21(10-8-17)25-31-26-22(28(36)38-24-19(3)15-18(2)16-20(24)4)23(30-5)27(35(26)32-25)39-29(37)34-13-11-33(6)12-14-34/h7-10,18-20,24H,11-16H2,1-4,6H3,(H,31,32)
• InChIKey: YELHCPLBXLMQJH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-methylphenyl)-5-(4-methylpiperazine-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-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393032) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-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-(4-methylphenyl)-5-(4-methylpiperazine-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-(4-methylphenyl)-5-(4-methylpiperazine-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(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCN(C)CC1.

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

The InChIKey is YELHCPLBXLMQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-17-7-9-21(10-8-17)25-31-26-22(28(36)38-24-19(3)15-18(2)16-20(24)4)23(30-5)27(35(26)32-25)39-29(37)34-13-11-33(6)12-14-34/h7-10,18-20,24H,11-16H2,1-4,6H3,(H,31,32).

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

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 532.65 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 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-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).