[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C28H27N5O5 — CID 22896028

IUPAC[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)Oc2c(C)cc(C)cc2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C28H27N5O5/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32/h6-9,14-15H,10-13H2,1-4H3,(H,30,31)
InChIKeyBSTSDCVHXITHJL-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.16
Rot. Bonds4

About [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 22896028) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID22896028
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)Oc2c(C)cc(C)cc2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C28H27N5O5/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32/h6-9,14-15H,10-13H2,1-4H3,(H,30,31)
InChIKeyBSTSDCVHXITHJL-UHFFFAOYSA-N
XLogP5.16
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-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
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-2-(3,5-difluorophenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59256850
(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-[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
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600180
3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid
CID 20600196

Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 22896028) is [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)Oc2c(C)cc(C)cc2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is BSTSDCVHXITHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32/h6-9,14-15H,10-13H2,1-4H3,(H,30,31).
What are the key properties of [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylphenoxy)carbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 22896028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).