(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C44H55N7O7S — CID 21340137

About (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340137) has the molecular formula C44H55N7O7S and a molecular weight of 826.03 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 21340137
• Molecular Formula: C44H55N7O7S
• Molecular Weight: 826.03 g/mol
• Exact Mass: 825.39
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(=O)C5CCCCC5C(=O)OCC)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C44H55N7O7S/c1-8-56-43(53)33-12-10-9-11-32(33)42(52)50-19-17-49(18-20-50)36-16-15-31(24-34(36)48-59(55)58-37-23-26(2)13-14-28(37)4)40-46-41-38(35(45-7)25-51(41)47-40)44(54)57-39-29(5)21-27(3)22-30(39)6/h13-16,23-25,27,29-30,32-33,39,48H,8-12,17-22H2,1-6H3,(H,46,47)
• InChIKey: RGCUYNARDQXOHS-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 151.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.03
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340137) is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

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

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(=O)C5CCCCC5C(=O)OCC)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

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

The InChIKey is RGCUYNARDQXOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N7O7S/c1-8-56-43(53)33-12-10-9-11-32(33)42(52)50-19-17-49(18-20-50)36-16-15-31(24-34(36)48-59(55)58-37-23-26(2)13-14-28(37)4)40-46-41-38(35(45-7)25-51(41)47-40)44(54)57-39-29(5)21-27(3)22-30(39)6/h13-16,23-25,27,29-30,32-33,39,48H,8-12,17-22H2,1-6H3,(H,46,47).

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

(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 826.03 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-[4-(2-ethoxycarbonylcyclohexanecarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).