(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C165H208N26O24 — CID 91196492

IUPAC(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)CC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[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)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O
InChIInChI=1S/C44H64N6O6.C34H37N5O6.C30H35N5O4.C30H39N5O4.C27H33N5O4/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)41(51)46-35-28-34(21-20-30(35)4)39-47-40-36(43(52)55-38-31(5)26-29(3)27-32(38)6)37(45-7)42(50(40)48-39)56-44(53)49-22-24-54-25-23-49;1-18-11-14-26(22(5)15-18)44-23(6)32(41)36-25-16-24(13-12-19(25)2)30-37-31-27(28(35-7)33(43-17-40)39(31)38-30)34(42)45-29-20(3)9-8-10-21(29)4;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22;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;1-8-31(7)27(34)36-25-21(28-6)20(26(33)35-22-17(4)13-16(3)14-18(22)5)24-29-23(30-32(24)25)19-11-9-15(2)10-12-19/h20-21,28-29,31-33,38H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48);11-17,20-21,23,29H,8-10H2,1-6H3,(H,36,41)(H,37,38);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33);10-13,18,20-21,25H,8-9,14-17H2,1-6H3,(H,32,33);9-12,16-18,22H,8,13-14H2,1-5,7H3,(H,29,30)
InChIKeyKOIUHVVXJPHMHL-UHFFFAOYSA-N
MW2939.64 g/mol
LogP36.74
Rot. Bonds48

About (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91196492) has the molecular formula C165H208N26O24 and a molecular weight of 2939.64 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91196492
Molecular FormulaC165H208N26O24
Molecular Weight2939.64 g/mol
Exact Mass2937.59
IUPAC Name(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)CC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[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)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O
InChIInChI=1S/C44H64N6O6.C34H37N5O6.C30H35N5O4.C30H39N5O4.C27H33N5O4/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)41(51)46-35-28-34(21-20-30(35)4)39-47-40-36(43(52)55-38-31(5)26-29(3)27-32(38)6)37(45-7)42(50(40)48-39)56-44(53)49-22-24-54-25-23-49;1-18-11-14-26(22(5)15-18)44-23(6)32(41)36-25-16-24(13-12-19(25)2)30-37-31-27(28(35-7)33(43-17-40)39(31)38-30)34(42)45-29-20(3)9-8-10-21(29)4;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22;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;1-8-31(7)27(34)36-25-21(28-6)20(26(33)35-22-17(4)13-16(3)14-18(22)5)24-29-23(30-32(24)25)19-11-9-15(2)10-12-19/h20-21,28-29,31-33,38H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48);11-17,20-21,23,29H,8-10H2,1-6H3,(H,36,41)(H,37,38);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33);10-13,18,20-21,25H,8-9,14-17H2,1-6H3,(H,32,33);9-12,16-18,22H,8,13-14H2,1-5,7H3,(H,29,30)
InChIKeyKOIUHVVXJPHMHL-UHFFFAOYSA-N
XLogP36.74
TPSA539.87 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms215
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002939.64
LogP ≤ 536.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91196492) is (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CCCCCC)CCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)CC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[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)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O.
What is the InChIKey of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is KOIUHVVXJPHMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O6.C34H37N5O6.C30H35N5O4.C30H39N5O4.C27H33N5O4/c1-8-10-12-14-15-17-19-33(18-16-13-11-9-2)41(51)46-35-28-34(21-20-30(35)4)39-47-40-36(43(52)55-38-31(5)26-29(3)27-32(38)6)37(45-7)42(50(40)48-39)56-44(53)49-22-24-54-25-23-49;1-18-11-14-26(22(5)15-18)44-23(6)32(41)36-25-16-24(13-12-19(25)2)30-37-31-27(28(35-7)33(43-17-40)39(31)38-30)34(42)45-29-20(3)9-8-10-21(29)4;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22;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;1-8-31(7)27(34)36-25-21(28-6)20(26(33)35-22-17(4)13-16(3)14-18(22)5)24-29-23(30-32(24)25)19-11-9-15(2)10-12-19/h20-21,28-29,31-33,38H,8-19,22-27H2,1-6H3,(H,46,51)(H,47,48);11-17,20-21,23,29H,8-10H2,1-6H3,(H,36,41)(H,37,38);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33);10-13,18,20-21,25H,8-9,14-17H2,1-6H3,(H,32,33);9-12,16-18,22H,8,13-14H2,1-5,7H3,(H,29,30).
What are the key properties of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2939.64 g/mol, XLogP of 36.74, 48 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-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-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-(dipropylcarbamoyloxy)-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91196492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).