(4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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

C97H120N16O16 — CID 91452801

About (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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

(4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 91452801) has the molecular formula C97H120N16O16 and a molecular weight of 1766.12 g/mol. Its IUPAC name is (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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: (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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: 91452801
• Molecular Formula: C97H120N16O16
• Molecular Weight: 1766.12 g/mol
• Exact Mass: 1764.91
• IUPAC Name: (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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(=O)OC2C(C)CC(CCCC)CC2C)c2nc(C(C)C)[nH]n2c1OC(=O)N(C)c1ccccc1.[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)N(CC)CC
• InChI: InChI=1S/C39H48N6O7.C30H39N5O4.C28H33N5O5/c1-10-28(50-29-18-16-22(4)20-25(29)7)36(46)41-26-17-19-30(49-9)27(21-26)34-42-35-31(38(47)51-33-23(5)14-13-15-24(33)6)32(40-8)37(45(35)43-34)52-39(48)44(11-2)12-3;1-8-9-13-21-16-19(4)25(20(5)17-21)38-29(36)23-24(31-6)28(35-27(23)32-26(33-35)18(2)3)39-30(37)34(7)22-14-11-10-12-15-22;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/h16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43);10-12,14-15,18-21,25H,8-9,13,16-17H2,1-5,7H3,(H,32,33);6-9,17-19,23H,10-15H2,1-4H3,(H,30,31)
• InChIKey: BVTJJELQEPGHOS-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 336.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.12
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 91452801) is (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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(=O)OC2C(C)CC(CCCC)CC2C)c2nc(C(C)C)[nH]n2c1OC(=O)N(C)c1ccccc1.[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)N(CC)CC.

What is the InChIKey of (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 BVTJJELQEPGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O7.C30H39N5O4.C28H33N5O5/c1-10-28(50-29-18-16-22(4)20-25(29)7)36(46)41-26-17-19-30(49-9)27(21-26)34-42-35-31(38(47)51-33-23(5)14-13-15-24(33)6)32(40-8)37(45(35)43-34)52-39(48)44(11-2)12-3;1-8-9-13-21-16-19(4)25(20(5)17-21)38-29(36)23-24(31-6)28(35-27(23)32-26(33-35)18(2)3)39-30(37)34(7)22-14-11-10-12-15-22;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/h16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43);10-12,14-15,18-21,25H,8-9,13,16-17H2,1-5,7H3,(H,32,33);6-9,17-19,23H,10-15H2,1-4H3,(H,30,31).

What are the key properties of (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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?

(4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 1766.12 g/mol, XLogP of 20.74, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[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 91452801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).