[2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C119H152N20O19 — CID 54537770

About [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 54537770) has the molecular formula C119H152N20O19 and a molecular weight of 2166.65 g/mol. Its IUPAC name is [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 54537770
• Molecular Formula: C119H152N20O19
• Molecular Weight: 2166.65 g/mol
• Exact Mass: 2165.15
• IUPAC Name: [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-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(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(OO)C2(C)C(C)(C)CCCC2(C)C)c2nc(C(C)CC)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1.[C-]#[N+]c1c(C(OO)C2C(C)CCCC2C)c2nc(-c3cccc(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CC)CC
• InChI: InChI=1S/C38H48N6O6.C29H43N5O4.C28H33N5O5.C24H28N4O4/c1-9-28(48-29-19-18-22(4)20-25(29)7)36(45)40-27-17-13-16-26(21-27)34-41-35-31(33(50-47)30-23(5)14-12-15-24(30)6)32(39-8)37(44(35)42-34)49-38(46)43(10-2)11-3;1-11-17-33(18-12-2)26(35)37-25-21(30-10)20(24-31-23(19(4)13-3)32-34(24)25)22(38-36)29(9)27(5,6)15-14-16-28(29,7)8;1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32;1-13-11-14(2)18(15(3)12-13)21(32-30)19-20(25-5)23(28-22(19)26-16(4)27-28)31-24(29)17-9-7-6-8-10-17/h13,16-21,23-24,28,30,33,47H,9-12,14-15H2,1-7H3,(H,40,45)(H,41,42);11-12,19,22,36H,1-2,13-18H2,3-9H3,(H,31,32);6-9,17-19,23H,10-15H2,1-4H3,(H,30,31);6-10,13-15,18,21,30H,11-12H2,1-4H3,(H,26,27)
• InChIKey: ZAZYKJSBENLTCA-UHFFFAOYSA-N
• XLogP: 27.25
• TPSA: 426.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2166.65
LogP ≤ 5	27.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 54537770) is [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-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 [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-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(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(OO)C2(C)C(C)(C)CCCC2(C)C)c2nc(C(C)CC)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1.[C-]#[N+]c1c(C(OO)C2C(C)CCCC2C)c2nc(-c3cccc(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CC)CC.

What is the InChIKey of [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is ZAZYKJSBENLTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O6.C29H43N5O4.C28H33N5O5.C24H28N4O4/c1-9-28(48-29-19-18-22(4)20-25(29)7)36(45)40-27-17-13-16-26(21-27)34-41-35-31(33(50-47)30-23(5)14-12-15-24(30)6)32(39-8)37(44(35)42-34)49-38(46)43(10-2)11-3;1-11-17-33(18-12-2)26(35)37-25-21(30-10)20(24-31-23(19(4)13-3)32-34(24)25)22(38-36)29(9)27(5,6)15-14-16-28(29,7)8;1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32;1-13-11-14(2)18(15(3)12-13)21(32-30)19-20(25-5)23(28-22(19)26-16(4)27-28)31-24(29)17-9-7-6-8-10-17/h13,16-21,23-24,28,30,33,47H,9-12,14-15H2,1-7H3,(H,40,45)(H,41,42);11-12,19,22,36H,1-2,13-18H2,3-9H3,(H,31,32);6-9,17-19,23H,10-15H2,1-4H3,(H,30,31);6-10,13-15,18,21,30H,11-12H2,1-4H3,(H,26,27).

What are the key properties of [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-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 2166.65 g/mol, XLogP of 27.25, 31 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butan-2-yl-7-[hydroperoxy-(1,2,2,6,6-pentamethylcyclohexyl)methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[(2,6-dimethylcyclohexyl)-hydroperoxymethyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate;[6-isocyano-2-(4-methylphenyl)-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 54537770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).