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

C37H51N5O4 — CID 20731345

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

(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20731345) has the molecular formula C37H51N5O4 and a molecular weight of 629.85 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20731345
• Molecular Formula: C37H51N5O4
• Molecular Weight: 629.85 g/mol
• Exact Mass: 629.39
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1C(=O)N1CCOCC1
• InChI: InChI=1S/C37H51N5O4/c1-22-20-25(36(5,6)7)30(26(21-22)37(8,9)10)46-34(44)27-28(38-11)29(33(43)41-16-18-45-19-17-41)42-32(27)39-31(40-42)23-12-14-24(15-13-23)35(2,3)4/h12-15,22,25-26,30H,16-21H2,1-10H3,(H,39,40)
• InChIKey: MTHDDPJTXVNYEY-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.85
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20731345) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

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

The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1C(=O)N1CCOCC1.

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

The InChIKey is MTHDDPJTXVNYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O4/c1-22-20-25(36(5,6)7)30(26(21-22)37(8,9)10)46-34(44)27-28(38-11)29(33(43)41-16-18-45-19-17-41)42-32(27)39-31(40-42)23-12-14-24(15-13-23)35(2,3)4/h12-15,22,25-26,30H,16-21H2,1-10H3,(H,39,40).

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

(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 629.85 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20731345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).