[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C46H56N6O6 — CID 20603032

IUPAC[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(Oc4ccc(C)cc4)c(NC(C)=O)c3)[nH]n2c1OC(=O)N(C(C)C=C)C(C)C=C
InChIInChI=1S/C46H56N6O6/c1-14-29(7)51(30(8)15-2)45(55)58-43-39(47-13)38(44(54)57-40-33(22-26(3)4)23-28(6)24-35(40)46(10,11)12)42-49-41(50-52(42)43)32-18-21-37(36(25-32)48-31(9)53)56-34-19-16-27(5)17-20-34/h14-22,25,28-30,33,35,40H,1-2,23-24H2,3-12H3,(H,48,53)(H,49,50)
InChIKeyDHCJKKCQULOWRC-UHFFFAOYSA-N
MW788.99 g/mol
LogP11.09
Rot. Bonds12

About [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603032) has the molecular formula C46H56N6O6 and a molecular weight of 788.99 g/mol. Its IUPAC name is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603032
Molecular FormulaC46H56N6O6
Molecular Weight788.99 g/mol
Exact Mass788.43
IUPAC Name[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(Oc4ccc(C)cc4)c(NC(C)=O)c3)[nH]n2c1OC(=O)N(C(C)C=C)C(C)C=C
InChIInChI=1S/C46H56N6O6/c1-14-29(7)51(30(8)15-2)45(55)58-43-39(47-13)38(44(54)57-40-33(22-26(3)4)23-28(6)24-35(40)46(10,11)12)42-49-41(50-52(42)43)32-18-21-37(36(25-32)48-31(9)53)56-34-19-16-27(5)17-20-34/h14-22,25,28-30,33,35,40H,1-2,23-24H2,3-12H3,(H,48,53)(H,49,50)
InChIKeyDHCJKKCQULOWRC-UHFFFAOYSA-N
XLogP11.09
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-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-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603032) is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(Oc4ccc(C)cc4)c(NC(C)=O)c3)[nH]n2c1OC(=O)N(C(C)C=C)C(C)C=C.
What is the InChIKey of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is DHCJKKCQULOWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N6O6/c1-14-29(7)51(30(8)15-2)45(55)58-43-39(47-13)38(44(54)57-40-33(22-26(3)4)23-28(6)24-35(40)46(10,11)12)42-49-41(50-52(42)43)32-18-21-37(36(25-32)48-31(9)53)56-34-19-16-27(5)17-20-34/h14-22,25,28-30,33,35,40H,1-2,23-24H2,3-12H3,(H,48,53)(H,49,50).
What are the key properties of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 788.99 g/mol, XLogP of 11.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).