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

C38H46N6O6 — CID 20669655

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

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20669655) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20669655
• Molecular Formula: C38H46N6O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.35
• IUPAC Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cccc(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CC)CC
• InChI: InChI=1S/C38H46N6O6/c1-9-28(48-29-19-18-22(4)20-25(29)7)35(45)40-27-17-13-16-26(21-27)33-41-34-30(37(46)49-32-23(5)14-12-15-24(32)6)31(39-8)36(44(34)42-33)50-38(47)43(10-2)11-3/h13,16-21,23-24,28,32H,9-12,14-15H2,1-7H3,(H,40,45)(H,41,42)
• InChIKey: IQIQMTVNSSNHTE-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20669655) is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-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-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cccc(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CC)CC.

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

The InChIKey is IQIQMTVNSSNHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-9-28(48-29-19-18-22(4)20-25(29)7)35(45)40-27-17-13-16-26(21-27)33-41-34-30(37(46)49-32-23(5)14-12-15-24(32)6)31(39-8)36(44(34)42-33)50-38(47)43(10-2)11-3/h13,16-21,23-24,28,32H,9-12,14-15H2,1-7H3,(H,40,45)(H,41,42).

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

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 682.82 g/mol, XLogP of 8.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20669655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).