(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C46H58N6O6 — CID 20603064

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-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(Oc4ccccc4)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C46H58N6O6/c1-14-23-51(24-15-2)43(55)58-40-36(47-13)35(41(53)57-37-31(44(4,5)6)25-28(3)26-32(37)45(7,8)9)39-49-38(50-52(39)40)29-21-22-34(56-30-19-17-16-18-20-30)33(27-29)48-42(54)46(10,11)12/h14-22,27-28,31-32,37H,1-2,23-26H2,3-12H3,(H,48,54)(H,49,50)
InChIKeyFIRQHTQZTFSGCN-UHFFFAOYSA-N
MW791.01 g/mol
LogP11.11
Rot. Bonds11

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603064) has the molecular formula C46H58N6O6 and a molecular weight of 791.01 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603064
Molecular FormulaC46H58N6O6
Molecular Weight791.01 g/mol
Exact Mass790.44
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-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(Oc4ccccc4)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C46H58N6O6/c1-14-23-51(24-15-2)43(55)58-40-36(47-13)35(41(53)57-37-31(44(4,5)6)25-28(3)26-32(37)45(7,8)9)39-49-38(50-52(39)40)29-21-22-34(56-30-19-17-16-18-20-30)33(27-29)48-42(54)46(10,11)12/h14-22,27-28,31-32,37H,1-2,23-26H2,3-12H3,(H,48,54)(H,49,50)
InChIKeyFIRQHTQZTFSGCN-UHFFFAOYSA-N
XLogP11.11
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 511.11
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603064) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-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(Oc4ccccc4)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FIRQHTQZTFSGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N6O6/c1-14-23-51(24-15-2)43(55)58-40-36(47-13)35(41(53)57-37-31(44(4,5)6)25-28(3)26-32(37)45(7,8)9)39-49-38(50-52(39)40)29-21-22-34(56-30-19-17-16-18-20-30)33(27-29)48-42(54)46(10,11)12/h14-22,27-28,31-32,37H,1-2,23-26H2,3-12H3,(H,48,54)(H,49,50).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 791.01 g/mol, XLogP of 11.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-phenoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).