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

C38H50N6O7 — CID 20603039

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

[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603039) has the molecular formula C38H50N6O7 and a molecular weight of 702.85 g/mol. Its IUPAC name is [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-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-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 20603039
• Molecular Formula: C38H50N6O7
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.37
• IUPAC Name: [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-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)CC2C(C)(C)C)c2nc(-c3ccc(OC)c(NC(=O)C(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C38H50N6O7/c1-21(2)17-25-18-23(5)19-26(38(6,7)8)31(25)50-36(46)29-30(39-9)35(51-37(47)43-13-15-49-16-14-43)44-33(29)41-32(42-44)24-11-12-28(48-10)27(20-24)40-34(45)22(3)4/h11-12,17,20,22-23,25-26,31H,13-16,18-19H2,1-8,10H3,(H,40,45)(H,41,42)
• InChIKey: GHFXVPBNJGRIIP-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 140.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	7.51
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-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-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-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603039) is [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-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-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-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-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-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)CC2C(C)(C)C)c2nc(-c3ccc(OC)c(NC(=O)C(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1.

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

The InChIKey is GHFXVPBNJGRIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O7/c1-21(2)17-25-18-23(5)19-26(38(6,7)8)31(25)50-36(46)29-30(39-9)35(51-37(47)43-13-15-49-16-14-43)44-33(29)41-32(42-44)24-11-12-28(48-10)27(20-24)40-34(45)22(3)4/h11-12,17,20,22-23,25-26,31H,13-16,18-19H2,1-8,10H3,(H,40,45)(H,41,42).

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

[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 702.85 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).