(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C39H48N6O7 — CID 20648091

About (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648091) has the molecular formula C39H48N6O7 and a molecular weight of 712.85 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20648091
• Molecular Formula: C39H48N6O7
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.36
• IUPAC Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)N(CC)CC
• InChI: InChI=1S/C39H48N6O7/c1-10-28(50-29-18-16-22(4)20-25(29)7)36(46)41-26-17-19-30(49-9)27(21-26)34-42-35-31(38(47)51-33-23(5)14-13-15-24(33)6)32(40-8)37(45(35)43-34)52-39(48)44(11-2)12-3/h16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43)
• InChIKey: RIEHKSWMZOEGDC-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 140.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648091) is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)N(CC)CC.

What is the InChIKey of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is RIEHKSWMZOEGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O7/c1-10-28(50-29-18-16-22(4)20-25(29)7)36(46)41-26-17-19-30(49-9)27(21-26)34-42-35-31(38(47)51-33-23(5)14-13-15-24(33)6)32(40-8)37(45(35)43-34)52-39(48)44(11-2)12-3/h16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43).

What are the key properties of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 712.85 g/mol, XLogP of 8.12, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).