(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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C120H148N20O20 — CID 91326162

About (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91326162) has the molecular formula C120H148N20O20 and a molecular weight of 2190.62 g/mol. Its IUPAC name is (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 91326162
• Molecular Formula: C120H148N20O20
• Molecular Weight: 2190.62 g/mol
• Exact Mass: 2189.12
• IUPAC Name: (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2(C)C(C)(C)CCCC2(C)C)c2nc(C(C)CC)[nH]n2c1OC(=O)N(CC=C)CC=C.[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(C)CC2C)c2nc(C)[nH]n2c1OC(=O)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.C29H41N5O4.C28H33N5O5.C24H26N4O4/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;1-11-17-33(18-12-2)26(36)37-24-21(30-10)20(23-31-22(19(4)13-3)32-34(23)24)25(35)38-29(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)20(15(3)12-13)31-24(30)18-19(25-5)22(28-21(18)26-16(4)27-28)32-23(29)17-9-7-6-8-10-17/h16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43);11-12,19H,1-2,13-18H2,3-9H3,(H,31,32);6-9,17-19,23H,10-15H2,1-4H3,(H,30,31);6-10,13-15,20H,11-12H2,1-4H3,(H,26,27)
• InChIKey: ZSVZFGBTRFJHKR-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 426.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.62
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91326162) is (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2(C)C(C)(C)CCCC2(C)C)c2nc(C(C)CC)[nH]n2c1OC(=O)N(CC=C)CC=C.[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(C)CC2C)c2nc(C)[nH]n2c1OC(=O)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 (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is ZSVZFGBTRFJHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O7.C29H41N5O4.C28H33N5O5.C24H26N4O4/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;1-11-17-33(18-12-2)26(36)37-24-21(30-10)20(23-31-22(19(4)13-3)32-34(23)24)25(35)38-29(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)20(15(3)12-13)31-24(30)18-19(25-5)22(28-21(18)26-16(4)27-28)32-23(29)17-9-7-6-8-10-17/h16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43);11-12,19H,1-2,13-18H2,3-9H3,(H,31,32);6-9,17-19,23H,10-15H2,1-4H3,(H,30,31);6-10,13-15,20H,11-12H2,1-4H3,(H,26,27).

What are the key properties of (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2190.62 g/mol, XLogP of 25.39, 29 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(1,2,2,6,6-pentamethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-butan-2-yl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91326162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).