(2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C42H53N7O10S — CID 21340189

About (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340189) has the molecular formula C42H53N7O10S and a molecular weight of 847.99 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 21340189
• Molecular Formula: C42H53N7O10S
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.36
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)[nH]n2c1OC(=O)N(C)C
• InChI: InChI=1S/C42H53N7O10S/c1-9-55-34(50)11-10-18-56-32-15-12-25(2)23-33(32)59-60(53)46-30-24-29(13-14-31(30)48-16-19-54-20-17-48)38-44-39-35(41(51)57-37-27(4)21-26(3)22-28(37)5)36(43-6)40(49(39)45-38)58-42(52)47(7)8/h12-15,23-24,26-28,37,46H,9-11,16-22H2,1-5,7-8H3,(H,44,45)
• InChIKey: JSOHUBBJIDGWSS-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 179.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340189) is (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)[nH]n2c1OC(=O)N(C)C.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is JSOHUBBJIDGWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N7O10S/c1-9-55-34(50)11-10-18-56-32-15-12-25(2)23-33(32)59-60(53)46-30-24-29(13-14-31(30)48-16-19-54-20-17-48)38-44-39-35(41(51)57-37-27(4)21-26(3)22-28(37)5)36(43-6)40(49(39)45-38)58-42(52)47(7)8/h12-15,23-24,26-28,37,46H,9-11,16-22H2,1-5,7-8H3,(H,44,45).

What are the key properties of (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 847.99 g/mol, XLogP of 7.10, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).