[7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C130H173N21O17 — CID 90709303

About [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90709303) has the molecular formula C130H173N21O17 and a molecular weight of 2301.94 g/mol. Its IUPAC name is [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 90709303
• Molecular Formula: C130H173N21O17
• Molecular Weight: 2301.94 g/mol
• Exact Mass: 2300.33
• IUPAC Name: [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O
• InChI: InChI=1S/C44H66N6O4.C34H39N5O4.C30H39N5O4.C22H29N5O5/c1-8-10-12-14-15-17-19-34(18-16-13-11-9-2)42(51)46-38-28-35(21-20-31(38)4)40-47-41-37(29-36-32(5)26-30(3)27-33(36)6)39(45-7)43(50(41)48-40)54-44(52)49-22-24-53-25-23-49;1-19-11-14-29(23(5)15-19)43-24(6)33(41)36-28-16-25(13-12-22(28)4)31-37-32-27(17-26-20(2)9-8-10-21(26)3)30(35-7)34(42-18-40)39(32)38-31;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-18(3)17-21(25)6)27-32-26(33-35(27)28)22-13-11-10-12-19(22)4;1-12-10-13(2)18(14(3)11-12)31-21(28)16-17(23-5)20(27-19(16)24-15(4)25-27)32-22(29)26-6-8-30-9-7-26/h20-21,28,30,32-34,36H,8-19,22-27,29H2,1-6H3,(H,46,51)(H,47,48);11-16,18,20-21,24,26H,8-10,17H2,1-6H3,(H,36,41)(H,37,38);10-13,18,20-21,25H,8-9,14-17H2,1-6H3,(H,32,33);12-14,18H,6-11H2,1-4H3,(H,24,25)
• InChIKey: PSAZFVBBNUDNPG-UHFFFAOYSA-N
• XLogP: 29.13
• TPSA: 403.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2301.94
LogP ≤ 5	29.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90709303) is [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O.

What is the InChIKey of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is PSAZFVBBNUDNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N6O4.C34H39N5O4.C30H39N5O4.C22H29N5O5/c1-8-10-12-14-15-17-19-34(18-16-13-11-9-2)42(51)46-38-28-35(21-20-31(38)4)40-47-41-37(29-36-32(5)26-30(3)27-33(36)6)39(45-7)43(50(41)48-40)54-44(52)49-22-24-53-25-23-49;1-19-11-14-29(23(5)15-19)43-24(6)33(41)36-28-16-25(13-12-22(28)4)31-37-32-27(17-26-20(2)9-8-10-21(26)3)30(35-7)34(42-18-40)39(32)38-31;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-18(3)17-21(25)6)27-32-26(33-35(27)28)22-13-11-10-12-19(22)4;1-12-10-13(2)18(14(3)11-12)31-21(28)16-17(23-5)20(27-19(16)24-15(4)25-27)32-22(29)26-6-8-30-9-7-26/h20-21,28,30,32-34,36H,8-19,22-27,29H2,1-6H3,(H,46,51)(H,47,48);11-16,18,20-21,24,26H,8-10,17H2,1-6H3,(H,36,41)(H,37,38);10-13,18,20-21,25H,8-9,14-17H2,1-6H3,(H,32,33);12-14,18H,6-11H2,1-4H3,(H,24,25).

What are the key properties of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

[7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2301.94 g/mol, XLogP of 29.13, 38 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] formate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-methyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90709303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).