N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C49H54ClN11O7 — CID 90968996

About N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 90968996) has the molecular formula C49H54ClN11O7 and a molecular weight of 944.49 g/mol. Its IUPAC name is N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 90968996
• Molecular Formula: C49H54ClN11O7
• Molecular Weight: 944.49 g/mol
• Exact Mass: 943.39
• IUPAC Name: N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(C#N)c2nc(C(C)CNC(=O)C(CC)Oc3ccc(C)cc3C)[nH]n2c1Cl.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C27H31N5O5.C22H23ClN6O2/c1-16-14-17(2)22(18(3)15-16)36-26(33)20-21(28-4)25(37-27(34)31-10-12-35-13-11-31)32-24(20)29-23(30-32)19-8-6-5-7-9-19;1-6-16(31-17-8-7-12(2)9-13(17)3)22(30)26-11-14(4)20-27-21-15(10-24)18(25-5)19(23)29(21)28-20/h5-9,16-18,22H,10-15H2,1-3H3,(H,29,30);7-9,14,16H,6,11H2,1-4H3,(H,26,30)(H,27,28)
• InChIKey: OMPRFRCDJWZHHJ-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 202.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.49
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 90968996) is N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C#N)c2nc(C(C)CNC(=O)C(CC)Oc3ccc(C)cc3C)[nH]n2c1Cl.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is OMPRFRCDJWZHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5.C22H23ClN6O2/c1-16-14-17(2)22(18(3)15-16)36-26(33)20-21(28-4)25(37-27(34)31-10-12-35-13-11-31)32-24(20)29-23(30-32)19-8-6-5-7-9-19;1-6-16(31-17-8-7-12(2)9-13(17)3)22(30)26-11-14(4)20-27-21-15(10-24)18(25-5)19(23)29(21)28-20/h5-9,16-18,22H,10-15H2,1-3H3,(H,29,30);7-9,14,16H,6,11H2,1-4H3,(H,26,30)(H,27,28).

What are the key properties of N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 944.49 g/mol, XLogP of 9.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 90968996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).