[7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C42H58N6O7 — CID 20603022

About [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603022) has the molecular formula C42H58N6O7 and a molecular weight of 758.96 g/mol. Its IUPAC name is [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 20603022
• Molecular Formula: C42H58N6O7
• Molecular Weight: 758.96 g/mol
• Exact Mass: 758.44
• IUPAC Name: [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C(C)(C)C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C42H58N6O7/c1-13-53-31-15-14-26(22-30(31)44-37(49)25(4)5)35-45-36-32(33(43-12)38(48(36)46-35)55-40(51)47-16-18-52-19-17-47)39(50)54-34-27(20-24(2)3)21-28(41(6,7)8)23-29(34)42(9,10)11/h14-15,20,22,25,27-29,34H,13,16-19,21,23H2,1-11H3,(H,44,49)(H,45,46)
• InChIKey: JMHFRUAKWIMUJP-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 140.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.96
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603022) is [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C(C)(C)C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is JMHFRUAKWIMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N6O7/c1-13-53-31-15-14-26(22-30(31)44-37(49)25(4)5)35-45-36-32(33(43-12)38(48(36)46-35)55-40(51)47-16-18-52-19-17-47)39(50)54-34-27(20-24(2)3)21-28(41(6,7)8)23-29(34)42(9,10)11/h14-15,20,22,25,27-29,34H,13,16-19,21,23H2,1-11H3,(H,44,49)(H,45,46).

What are the key properties of [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 758.96 g/mol, XLogP of 8.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).