(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H42N6O4 — CID 59256855

About (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59256855) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 59256855
• Molecular Formula: C35H42N6O4
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.33
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N(C)c1ccccn1
• InChI: InChI=1S/C35H42N6O4/c1-21-19-23(34(2,3)4)28(24(20-21)35(5,6)7)44-32(42)26-27(36-8)31(45-33(43)40(9)25-17-13-14-18-37-25)41-30(26)38-29(39-41)22-15-11-10-12-16-22/h10-18,21,23-24,28H,19-20H2,1-7,9H3,(H,38,39)
• InChIKey: OHPMUYMCMAKXIL-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	8.19
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 (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59256855) is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N(C)c1ccccn1.

What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is OHPMUYMCMAKXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-21-19-23(34(2,3)4)28(24(20-21)35(5,6)7)44-32(42)26-27(36-8)31(45-33(43)40(9)25-17-13-14-18-37-25)41-30(26)38-29(39-41)22-15-11-10-12-16-22/h10-18,21,23-24,28H,19-20H2,1-7,9H3,(H,38,39).

What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 610.76 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59256855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).