(2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C31H39N5O6 — CID 20600178

About (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20600178) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20600178
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-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(-c3cc(C)cc(C)c3)[nH]n2c1CN(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C31H39N5O6/c1-17-9-18(2)13-22(12-17)29-33-30-26(31(39)42-28-20(4)10-19(3)11-21(28)5)27(32-6)23(36(30)34-29)14-35(15-24(37)40-7)16-25(38)41-8/h9,12-13,19-21,28H,10-11,14-16H2,1-5,7-8H3,(H,33,34)
• InChIKey: WENBZSMZFHOEKU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 119.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20600178) is (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-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(-c3cc(C)cc(C)c3)[nH]n2c1CN(CC(=O)OC)CC(=O)OC.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is WENBZSMZFHOEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-17-9-18(2)13-22(12-17)29-33-30-26(31(39)42-28-20(4)10-19(3)11-21(28)5)27(32-6)23(36(30)34-29)14-35(15-24(37)40-7)16-25(38)41-8/h9,12-13,19-21,28H,10-11,14-16H2,1-5,7-8H3,(H,33,34).

What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 5-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20600178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).