(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C41H57N5O8 — CID 70903663

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)Oc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n12
InChIInChI=1S/C41H57N5O8/c1-13-51-30(47)22-45(23-31(48)52-14-2)38(50)54-36-27(21-42)32(35-43-34(44-46(35)36)25-15-17-26(18-16-25)39(4,5)6)37(49)53-33-28(40(7,8)9)19-24(3)20-29(33)41(10,11)12/h15-18,24,28-29,33H,13-14,19-20,22-23H2,1-12H3,(H,43,44)
InChIKeyBSFARPZVGXSFEA-UHFFFAOYSA-N
MW747.93 g/mol
LogP7.71
Rot. Bonds10

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 70903663) has the molecular formula C41H57N5O8 and a molecular weight of 747.93 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID70903663
Molecular FormulaC41H57N5O8
Molecular Weight747.93 g/mol
Exact Mass747.42
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)Oc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n12
InChIInChI=1S/C41H57N5O8/c1-13-51-30(47)22-45(23-31(48)52-14-2)38(50)54-36-27(21-42)32(35-43-34(44-46(35)36)25-15-17-26(18-16-25)39(4,5)6)37(49)53-33-28(40(7,8)9)19-24(3)20-29(33)41(10,11)12/h15-18,24,28-29,33H,13-14,19-20,22-23H2,1-12H3,(H,43,44)
InChIKeyBSFARPZVGXSFEA-UHFFFAOYSA-N
XLogP7.71
TPSA165.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3H-Pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid, 6-cyano-2-[4-(1,1-dimethylethyl)phenyl]-5-[(4-morpholinylcarbonyl)oxy]-, 2,6-bis(1,1-dimethylethyl)-4-methylcyclohexyl ester
CID 23379974
methyl 5-[benzyl(methyl)carbamoyl]oxy-6-cyano-2-(3,5-difluorophenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 70903690
5-[Bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-2-(2,2-ditert-butyl-5-methylcyclohexyl)-1,3-dihydropyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid
CID 139594454
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 10327531
[2-tert-butyl-6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 15333107
(2,4,6-trimethylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600179
[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 1,4-oxazine-4-carboxylate
CID 20603025
[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603031
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603033
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-2-[4-butoxy-3-(2,2-dimethylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603036
[7-[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-6-isocyano-2-[4-methoxy-3-(2-methylpropanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603039
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603040

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 70903663) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-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-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCOC(=O)CN(CC(=O)OCC)C(=O)Oc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]n12.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is BSFARPZVGXSFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5O8/c1-13-51-30(47)22-45(23-31(48)52-14-2)38(50)54-36-27(21-42)32(35-43-34(44-46(35)36)25-15-17-26(18-16-25)39(4,5)6)37(49)53-33-28(40(7,8)9)19-24(3)20-29(33)41(10,11)12/h15-18,24,28-29,33H,13-14,19-20,22-23H2,1-12H3,(H,43,44).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 747.93 g/mol, XLogP of 7.71, 10 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-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 70903663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).