(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C37H53N5O9 — CID 20603062

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-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(OC)c(C)c3)[nH]n2c1OC(=O)N(CCOOC)CCOOC
InChIInChI=1S/C37H53N5O9/c1-22-19-25(36(3,4)5)30(26(20-22)37(6,7)8)50-34(43)28-29(38-9)33(51-35(44)41(15-17-48-46-11)16-18-49-47-12)42-32(28)39-31(40-42)24-13-14-27(45-10)23(2)21-24/h13-14,21-22,25-26,30H,15-20H2,1-8,10-12H3,(H,39,40)
InChIKeyMPKZAMUBZNENRO-UHFFFAOYSA-N
MW711.86 g/mol
LogP7.43
Rot. Bonds13

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603062) has the molecular formula C37H53N5O9 and a molecular weight of 711.86 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603062
Molecular FormulaC37H53N5O9
Molecular Weight711.86 g/mol
Exact Mass711.38
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-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(OC)c(C)c3)[nH]n2c1OC(=O)N(CCOOC)CCOOC
InChIInChI=1S/C37H53N5O9/c1-22-19-25(36(3,4)5)30(26(20-22)37(6,7)8)50-34(43)28-29(38-9)33(51-35(44)41(15-17-48-46-11)16-18-49-47-12)42-32(28)39-31(40-42)24-13-14-27(45-10)23(2)21-24/h13-14,21-22,25-26,30H,15-20H2,1-8,10-12H3,(H,39,40)
InChIKeyMPKZAMUBZNENRO-UHFFFAOYSA-N
XLogP7.43
TPSA139.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603062) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-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(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-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(OC)c(C)c3)[nH]n2c1OC(=O)N(CCOOC)CCOOC.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is MPKZAMUBZNENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O9/c1-22-19-25(36(3,4)5)30(26(20-22)37(6,7)8)50-34(43)28-29(38-9)33(51-35(44)41(15-17-48-46-11)16-18-49-47-12)42-32(28)39-31(40-42)24-13-14-27(45-10)23(2)21-24/h13-14,21-22,25-26,30H,15-20H2,1-8,10-12H3,(H,39,40).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 711.86 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methylperoxyethyl)carbamoyloxy]-6-isocyano-2-(4-methoxy-3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).