[2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C40H55N5O6 — CID 20603054

IUPAC[2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC4CCCCC4)c(C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C40H55N5O6/c1-24-21-28(39(3,4)5)33(29(22-24)40(6,7)8)50-37(46)31-32(41-9)36(51-38(47)44-17-19-48-20-18-44)45-35(31)42-34(43-45)26-15-16-30(25(2)23-26)49-27-13-11-10-12-14-27/h15-16,23-24,27-29,33H,10-14,17-22H2,1-8H3,(H,42,43)
InChIKeyUEHIZOBVBGDQCQ-UHFFFAOYSA-N
MW701.91 g/mol
LogP9.01
Rot. Bonds6

About [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603054) has the molecular formula C40H55N5O6 and a molecular weight of 701.91 g/mol. Its IUPAC name is [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20603054
Molecular FormulaC40H55N5O6
Molecular Weight701.91 g/mol
Exact Mass701.42
IUPAC Name[2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC4CCCCC4)c(C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C40H55N5O6/c1-24-21-28(39(3,4)5)33(29(22-24)40(6,7)8)50-37(46)31-32(41-9)36(51-38(47)44-17-19-48-20-18-44)45-35(31)42-34(43-45)26-15-16-30(25(2)23-26)49-27-13-11-10-12-14-27/h15-16,23-24,27-29,33H,10-14,17-22H2,1-8H3,(H,42,43)
InChIKeyUEHIZOBVBGDQCQ-UHFFFAOYSA-N
XLogP9.01
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid, 5-[[[bis(2-ethoxy-2-oxoethyl)amino]carbonyl]oxy]-6-cyano-2-[4-(1,1-dimethylethyl)phenyl]-2,6-bis(1,1-dimethylethyl)-4-methylcyclohexyl ester
CID 70903663
[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[(1-methylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603056
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21058965
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
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58805952
(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
(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18339590
(2,6-dimethylcyclohexyl) 2-[1-[2-(2,4-dimethylphenoxy)butanoylamino]propan-2-yl]-6-isocyano-5-(naphthalene-2-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18339596
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18731237
[2-[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 18739483
(2,4,6-trimethylcyclohexyl) 5-[bis(2-cyanoethyl)carbamoyloxy]-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600177
(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

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603054) is [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC4CCCCC4)c(C)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is UEHIZOBVBGDQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O6/c1-24-21-28(39(3,4)5)33(29(22-24)40(6,7)8)50-37(46)31-32(41-9)36(51-38(47)44-17-19-48-20-18-44)45-35(31)42-34(43-45)26-15-16-30(25(2)23-26)49-27-13-11-10-12-14-27/h15-16,23-24,27-29,33H,10-14,17-22H2,1-8H3,(H,42,43).
What are the key properties of [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 701.91 g/mol, XLogP of 9.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexyloxy-3-methylphenyl)-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).