(2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C22H31N5O3 — CID 20600175

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20600175) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20600175
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1CN1CCOCC1
• InChI: InChI=1S/C22H31N5O3/c1-13-10-14(2)20(15(3)11-13)30-22(28)18-19(23-5)17(12-26-6-8-29-9-7-26)27-21(18)24-16(4)25-27/h13-15,20H,6-12H2,1-4H3,(H,24,25)
• InChIKey: AAVMXPGPLMMMIZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20600175) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

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

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1CN1CCOCC1.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is AAVMXPGPLMMMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-13-10-14(2)20(15(3)11-13)30-22(28)18-19(23-5)17(12-26-6-8-29-9-7-26)27-21(18)24-16(4)25-27/h13-15,20H,6-12H2,1-4H3,(H,24,25).

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

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-methyl-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20600175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).