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

C34H40N6O4 — CID 58616612

About (2,6-ditert-butylcyclohexyl) 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-butylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58616612) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is (2,6-ditert-butylcyclohexyl) 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-butylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 58616612
• Molecular Formula: C34H40N6O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.31
• IUPAC Name: (2,6-ditert-butylcyclohexyl) 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)CCCC2C(C)(C)C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N(C)c1ccccn1
• InChI: InChI=1S/C34H40N6O4/c1-33(2,3)22-17-14-18-23(34(4,5)6)27(22)43-31(41)25-26(35-7)30(44-32(42)39(8)24-19-12-13-20-36-24)40-29(25)37-28(38-40)21-15-10-9-11-16-21/h9-13,15-16,19-20,22-23,27H,14,17-18H2,1-6,8H3,(H,37,38)
• InChIKey: QPYNRTASTLLWQN-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	7.94
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-butylcyclohexyl) 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-butylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58616612) is (2,6-ditert-butylcyclohexyl) 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-butylcyclohexyl) 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-butylcyclohexyl) 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)CCCC2C(C)(C)C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N(C)c1ccccn1.

What is the InChIKey of (2,6-ditert-butylcyclohexyl) 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 QPYNRTASTLLWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-33(2,3)22-17-14-18-23(34(4,5)6)27(22)43-31(41)25-26(35-7)30(44-32(42)39(8)24-19-12-13-20-36-24)40-29(25)37-28(38-40)21-15-10-9-11-16-21/h9-13,15-16,19-20,22-23,27H,14,17-18H2,1-6,8H3,(H,37,38).

What are the key properties of (2,6-ditert-butylcyclohexyl) 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-butylcyclohexyl) 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 596.73 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butylcyclohexyl) 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 58616612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).