(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C39H53N5O8 — CID 10327531

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 10327531) has the molecular formula C39H53N5O8 and a molecular weight of 719.88 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 10327531
• Molecular Formula: C39H53N5O8
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.39
• IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: COC(=O)CN(CC(=O)OC)C(=O)Oc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n12
• InChI: InChI=1S/C39H53N5O8/c1-22-17-26(38(5,6)7)31(27(18-22)39(8,9)10)51-35(47)30-25(19-40)34(52-36(48)43(20-28(45)49-11)21-29(46)50-12)44-33(30)41-32(42-44)23-13-15-24(16-14-23)37(2,3)4/h13-16,22,26-27,31H,17-18,20-21H2,1-12H3,(H,41,42)
• InChIKey: GOGDNFCGVIKBEF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 165.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 10327531) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is COC(=O)CN(CC(=O)OC)C(=O)Oc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n12.

What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is GOGDNFCGVIKBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O8/c1-22-17-26(38(5,6)7)31(27(18-22)39(8,9)10)51-35(47)30-25(19-40)34(52-36(48)43(20-28(45)49-11)21-29(46)50-12)44-33(30)41-32(42-44)23-13-15-24(16-14-23)37(2,3)4/h13-16,22,26-27,31H,17-18,20-21H2,1-12H3,(H,41,42).

What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 719.88 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 10327531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).