[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C37H49N5O4 — CID 58616624

IUPAC[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C37H49N5O4/c1-12-16-41(17-13-2)36(44)46-34-30(38-11)29(33-39-32(40-42(33)34)27-20-23(5)14-15-25(27)7)35(43)45-31-26(18-22(3)4)19-24(6)21-28(31)37(8,9)10/h12-15,20,22,24,26,28,31H,1-2,16-19,21H2,3-10H3,(H,39,40)
InChIKeyUQFQBLIRRUCBNK-UHFFFAOYSA-N
MW627.83 g/mol
LogP8.95
Rot. Bonds10

About [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58616624) has the molecular formula C37H49N5O4 and a molecular weight of 627.83 g/mol. Its IUPAC name is [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID58616624
Molecular FormulaC37H49N5O4
Molecular Weight627.83 g/mol
Exact Mass627.38
IUPAC Name[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C37H49N5O4/c1-12-16-41(17-13-2)36(44)46-34-30(38-11)29(33-39-32(40-42(33)34)27-20-23(5)14-15-25(27)7)35(43)45-31-26(18-22(3)4)19-24(6)21-28(31)37(8,9)10/h12-15,20,22,24,26,28,31H,1-2,16-19,21H2,3-10H3,(H,39,40)
InChIKeyUQFQBLIRRUCBNK-UHFFFAOYSA-N
XLogP8.95
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58616624) is [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-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-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is UQFQBLIRRUCBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O4/c1-12-16-41(17-13-2)36(44)46-34-30(38-11)29(33-39-32(40-42(33)34)27-20-23(5)14-15-25(27)7)35(43)45-31-26(18-22(3)4)19-24(6)21-28(31)37(8,9)10/h12-15,20,22,24,26,28,31H,1-2,16-19,21H2,3-10H3,(H,39,40).
What are the key properties of [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 627.83 g/mol, XLogP of 8.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58616624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).