[2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

C170H230N20O9 — CID 90751662

IUPAC[2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C(C)(C)C)c(C)cc3C(C)(C)C)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(C4CCCCC4)c3)[nH]n2c1OC(=O)N(C)c1ccccc1.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(CC(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(Cc4ccccc4)c3)[nH]n2c1OC(=O)N1C(C)CCCC1C
InChIInChI=1S/C44H57N5O2.C43H55N5O2.C42H61N5O3.C41H57N5O2/c1-27(2)19-34-21-29(4)23-38(44(7,8)9)36(34)26-37-39(45-10)42(51-43(50)48-30(5)15-14-16-31(48)6)49-41(37)46-40(47-49)35-22-28(3)20-33(25-35)24-32-17-12-11-13-18-32;1-27(2)20-32-22-29(4)24-37(43(5,6)7)35(32)26-36-38(44-8)41(50-42(49)47(9)34-18-14-11-15-19-34)48-40(36)45-39(46-48)33-23-28(3)21-31(25-33)30-16-12-10-13-17-30;1-25(2)19-28-20-26(3)21-33(41(8,9)10)29(28)23-31-35(43-14)38(50-39(48)46-15-17-49-18-16-46)47-37(31)44-36(45-47)30-24-32(40(5,6)7)27(4)22-34(30)42(11,12)13;1-14-16-45(17-15-2)39(47)48-38-35(42-13)33(24-32-30(18-26(3)4)20-28(6)22-34(32)41(10,11)12)37-43-36(44-46(37)38)31-21-27(5)19-29(23-31)25-40(7,8)9/h11-13,17-20,22,25,29-31,34,36,38H,14-16,21,23-24,26H2,1-9H3,(H,46,47);11,14-15,18-21,23,25,29-30,32,35,37H,10,12-13,16-17,22,24,26H2,1-7,9H3,(H,45,46);19,22,24,26,28-29,33H,15-18,20-21,23H2,1-13H3,(H,44,45);14-15,18-19,21,23,28,30,32,34H,1-2,16-17,20,22,24-25H2,3-12H3,(H,43,44)
InChIKeyJSABSBRCPTVGPZ-UHFFFAOYSA-N
MW2697.84 g/mol
LogP44.31
Rot. Bonds29

About [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

[2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (PubChem CID 90751662) has the molecular formula C170H230N20O9 and a molecular weight of 2697.84 g/mol. Its IUPAC name is [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.

Molecular Properties

Compound Name[2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
PubChem CID90751662
Molecular FormulaC170H230N20O9
Molecular Weight2697.84 g/mol
Exact Mass2695.82
IUPAC Name[2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C(C)(C)C)c(C)cc3C(C)(C)C)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(C4CCCCC4)c3)[nH]n2c1OC(=O)N(C)c1ccccc1.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(CC(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(Cc4ccccc4)c3)[nH]n2c1OC(=O)N1C(C)CCCC1C
InChIInChI=1S/C44H57N5O2.C43H55N5O2.C42H61N5O3.C41H57N5O2/c1-27(2)19-34-21-29(4)23-38(44(7,8)9)36(34)26-37-39(45-10)42(51-43(50)48-30(5)15-14-16-31(48)6)49-41(37)46-40(47-49)35-22-28(3)20-33(25-35)24-32-17-12-11-13-18-32;1-27(2)20-32-22-29(4)24-37(43(5,6)7)35(32)26-36-38(44-8)41(50-42(49)47(9)34-18-14-11-15-19-34)48-40(36)45-39(46-48)33-23-28(3)21-31(25-33)30-16-12-10-13-17-30;1-25(2)19-28-20-26(3)21-33(41(8,9)10)29(28)23-31-35(43-14)38(50-39(48)46-15-17-49-18-16-46)47-37(31)44-36(45-47)30-24-32(40(5,6)7)27(4)22-34(30)42(11,12)13;1-14-16-45(17-15-2)39(47)48-38-35(42-13)33(24-32-30(18-26(3)4)20-28(6)22-34(32)41(10,11)12)37-43-36(44-46(37)38)31-21-27(5)19-29(23-31)25-40(7,8)9/h11-13,17-20,22,25,29-31,34,36,38H,14-16,21,23-24,26H2,1-9H3,(H,46,47);11,14-15,18-21,23,25,29-30,32,35,37H,10,12-13,16-17,22,24,26H2,1-7,9H3,(H,45,46);19,22,24,26,28-29,33H,15-18,20-21,23H2,1-13H3,(H,44,45);14-15,18-19,21,23,28,30,32,34H,1-2,16-17,20,22,24-25H2,3-12H3,(H,43,44)
InChIKeyJSABSBRCPTVGPZ-UHFFFAOYSA-N
XLogP44.31
TPSA277.19 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms199
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002697.84
LogP ≤ 544.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The IUPAC name of [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (CID 90751662) is [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.
What is the SMILES notation for [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The canonical SMILES for [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is [C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C(C)(C)C)c(C)cc3C(C)(C)C)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(C4CCCCC4)c3)[nH]n2c1OC(=O)N(C)c1ccccc1.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(CC(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)cc(Cc4ccccc4)c3)[nH]n2c1OC(=O)N1C(C)CCCC1C.
What is the InChIKey of [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The InChIKey is JSABSBRCPTVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O2.C43H55N5O2.C42H61N5O3.C41H57N5O2/c1-27(2)19-34-21-29(4)23-38(44(7,8)9)36(34)26-37-39(45-10)42(51-43(50)48-30(5)15-14-16-31(48)6)49-41(37)46-40(47-49)35-22-28(3)20-33(25-35)24-32-17-12-11-13-18-32;1-27(2)20-32-22-29(4)24-37(43(5,6)7)35(32)26-36-38(44-8)41(50-42(49)47(9)34-18-14-11-15-19-34)48-40(36)45-39(46-48)33-23-28(3)21-31(25-33)30-16-12-10-13-17-30;1-25(2)19-28-20-26(3)21-33(41(8,9)10)29(28)23-31-35(43-14)38(50-39(48)46-15-17-49-18-16-46)47-37(31)44-36(45-47)30-24-32(40(5,6)7)27(4)22-34(30)42(11,12)13;1-14-16-45(17-15-2)39(47)48-38-35(42-13)33(24-32-30(18-26(3)4)20-28(6)22-34(32)41(10,11)12)37-43-36(44-46(37)38)31-21-27(5)19-29(23-31)25-40(7,8)9/h11-13,17-20,22,25,29-31,34,36,38H,14-16,21,23-24,26H2,1-9H3,(H,46,47);11,14-15,18-21,23,25,29-30,32,35,37H,10,12-13,16-17,22,24,26H2,1-7,9H3,(H,45,46);19,22,24,26,28-29,33H,15-18,20-21,23H2,1-13H3,(H,44,45);14-15,18-19,21,23,28,30,32,34H,1-2,16-17,20,22,24-25H2,3-12H3,(H,43,44).
What are the key properties of [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
[2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate has a molecular weight of 2697.84 g/mol, XLogP of 44.31, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzyl-5-methylphenyl)-7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylpiperidine-1-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(3-cyclohexyl-5-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-methyl-N-phenylcarbamate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-(2,5-ditert-butyl-4-methylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]methyl]-2-[3-(2,2-dimethylpropyl)-5-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is sourced from PubChem (CID 90751662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).