(4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C31H37N5O3 — CID 20751827

About (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20751827) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20751827
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C31H37N5O3/c1-8-15-35(16-9-2)30(37)26-25(32-7)24(31(38)39-27-20(5)17-22(10-3)18-21(27)6)29-33-28(34-36(26)29)23-13-11-19(4)12-14-23/h8-9,11-14,20-22,27H,1-2,10,15-18H2,3-6H3,(H,33,34)
• InChIKey: UBIFKGBMRXFDGH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 84.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20751827) is (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(CC)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N(CC=C)CC=C.

What is the InChIKey of (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is UBIFKGBMRXFDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-8-15-35(16-9-2)30(37)26-25(32-7)24(31(38)39-27-20(5)17-22(10-3)18-21(27)6)29-33-28(34-36(26)29)23-13-11-19(4)12-14-23/h8-9,11-14,20-22,27H,1-2,10,15-18H2,3-6H3,(H,33,34).

What are the key properties of (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethyl-2,6-dimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20751827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).