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

C43H56N6O7 — CID 20756380

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

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20756380) has the molecular formula C43H56N6O7 and a molecular weight of 768.96 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20756380
• Molecular Formula: C43H56N6O7
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.42
• IUPAC Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-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)cc4CCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC)CC
• InChI: InChI=1S/C43H56N6O7/c1-10-14-15-19-29-24-26(5)20-22-33(29)54-32(11-2)40(50)45-30-21-23-34(53-9)31(25-30)38-46-39-35(42(51)55-37-27(6)17-16-18-28(37)7)36(44-8)41(49(39)47-38)56-43(52)48(12-3)13-4/h20-25,27-28,32,37H,10-19H2,1-7,9H3,(H,45,50)(H,46,47)
• InChIKey: IYEGIUBJQHYNGJ-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 140.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20756380) is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

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

The canonical SMILES for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-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)cc4CCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC)CC.

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

The InChIKey is IYEGIUBJQHYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O7/c1-10-14-15-19-29-24-26(5)20-22-33(29)54-32(11-2)40(50)45-30-21-23-34(53-9)31(25-30)38-46-39-35(42(51)55-37-27(6)17-16-18-28(37)7)36(44-8)41(49(39)47-38)56-43(52)48(12-3)13-4/h20-25,27-28,32,37H,10-19H2,1-7,9H3,(H,45,50)(H,46,47).

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

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 768.96 g/mol, XLogP of 9.55, 16 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)-6-isocyano-2-[2-methoxy-5-[2-(4-methyl-2-pentylphenoxy)butanoylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20756380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).