[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C37H53N5O3 — CID 21134771

About [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 21134771) has the molecular formula C37H53N5O3 and a molecular weight of 615.86 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 21134771
• Molecular Formula: C37H53N5O3
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.41
• IUPAC Name: [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C37H53N5O3/c1-23-20-28(36(5,6)7)26(29(21-23)37(8,9)10)22-27-30(38-11)33(45-34(43)41-16-18-44-19-17-41)42-32(27)39-31(40-42)24-12-14-25(15-13-24)35(2,3)4/h12-15,23,26,28-29H,16-22H2,1-10H3,(H,39,40)
• InChIKey: UPBNNDMMBZRNLH-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 21134771) is [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is UPBNNDMMBZRNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O3/c1-23-20-28(36(5,6)7)26(29(21-23)37(8,9)10)22-27-30(38-11)33(45-34(43)41-16-18-44-19-17-41)42-32(27)39-31(40-42)24-12-14-25(15-13-24)35(2,3)4/h12-15,23,26,28-29H,16-22H2,1-10H3,(H,39,40).

What are the key properties of [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 615.86 g/mol, XLogP of 8.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylphenyl)-7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 21134771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).