(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C49H53N5O6 — CID 20669650

About (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20669650) has the molecular formula C49H53N5O6 and a molecular weight of 807.99 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20669650
• Molecular Formula: C49H53N5O6
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.40
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NC(=O)C(CCCCCC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)c1cccc2ccccc12
• InChI: InChI=1S/C49H53N5O6/c1-8-9-10-11-22-40(58-39-24-23-29(2)25-31(39)4)46(55)51-36-19-14-18-35(28-36)44-52-45-41(49(57)59-43-32(5)26-30(3)27-33(43)6)42(50-7)47(54(45)53-44)60-48(56)38-21-15-17-34-16-12-13-20-37(34)38/h12-21,23-25,28,30,32-33,40,43H,8-11,22,26-27H2,1-6H3,(H,51,55)(H,52,53)
• InChIKey: PTSJZXMPFAHZEC-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20669650) is (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NC(=O)C(CCCCCC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)c1cccc2ccccc12.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is PTSJZXMPFAHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N5O6/c1-8-9-10-11-22-40(58-39-24-23-29(2)25-31(39)4)46(55)51-36-19-14-18-35(28-36)44-52-45-41(49(57)59-43-32(5)26-30(3)27-33(43)6)42(50-7)47(54(45)53-44)60-48(56)38-21-15-17-34-16-12-13-20-37(34)38/h12-21,23-25,28,30,32-33,40,43H,8-11,22,26-27H2,1-6H3,(H,51,55)(H,52,53).

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

(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 807.99 g/mol, XLogP of 11.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20669650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).