[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C35H49N5O3 — CID 23516491

About [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 23516491) has the molecular formula C35H49N5O3 and a molecular weight of 587.81 g/mol. Its IUPAC name is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 23516491
• Molecular Formula: C35H49N5O3
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.38
• IUPAC Name: [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C35H49N5O3/c1-21(2)16-25-17-23(4)19-29(35(6,7)8)27(25)20-28-30(36-9)33(43-34(41)39-12-14-42-15-13-39)40-32(28)37-31(38-40)26-18-22(3)10-11-24(26)5/h10-11,18,21,23,25,27,29H,12-17,19-20H2,1-8H3,(H,37,38)
• InChIKey: ILNSLUHYBLVYBZ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 23516491) is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is ILNSLUHYBLVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O3/c1-21(2)16-25-17-23(4)19-29(35(6,7)8)27(25)20-28-30(36-9)33(43-34(41)39-12-14-42-15-13-39)40-32(28)37-31(38-40)26-18-22(3)10-11-24(26)5/h10-11,18,21,23,25,27,29H,12-17,19-20H2,1-8H3,(H,37,38).

What are the key properties of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 587.81 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 23516491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).