(2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C40H49N5O7 — CID 20648090

IUPAC(2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CCCC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)C(C)C
InChIInChI=1S/C40H49N5O7/c1-10-11-15-31(50-29-18-16-23(4)20-26(29)7)37(46)42-27-17-19-30(49-9)28(21-27)35-43-36-32(40(48)51-34-24(5)13-12-14-25(34)6)33(41-8)38(45(36)44-35)52-39(47)22(2)3/h16-22,24-25,31,34H,10-15H2,1-7,9H3,(H,42,46)(H,43,44)
InChIKeyAFHGMVZGJKRRPS-UHFFFAOYSA-N
MW711.86 g/mol
LogP8.62
Rot. Bonds13

About (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648090) has the molecular formula C40H49N5O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648090
Molecular FormulaC40H49N5O7
Molecular Weight711.86 g/mol
Exact Mass711.36
IUPAC Name(2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CCCC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)C(C)C
InChIInChI=1S/C40H49N5O7/c1-10-11-15-31(50-29-18-16-23(4)20-26(29)7)37(46)42-27-17-19-30(49-9)28(21-27)35-43-36-32(40(48)51-34-24(5)13-12-14-25(34)6)33(41-8)38(45(36)44-35)52-39(47)22(2)3/h16-22,24-25,31,34H,10-15H2,1-7,9H3,(H,42,46)(H,43,44)
InChIKeyAFHGMVZGJKRRPS-UHFFFAOYSA-N
XLogP8.62
TPSA137.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

[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
(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58805863
(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
(2,4,6-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
[7-[2,4-ditert-butyl-6-(2-methylprop-1-enyl)cyclohexyl]oxycarbonyl-2-[4-ethoxy-3-(2-methylpropanoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603022

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648090) is (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CCCC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)C(C)C.
What is the InChIKey of (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is AFHGMVZGJKRRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O7/c1-10-11-15-31(50-29-18-16-23(4)20-26(29)7)37(46)42-27-17-19-30(49-9)28(21-27)35-43-36-32(40(48)51-34-24(5)13-12-14-25(34)6)33(41-8)38(45(36)44-35)52-39(47)22(2)3/h16-22,24-25,31,34H,10-15H2,1-7,9H3,(H,42,46)(H,43,44).
What are the key properties of (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 711.86 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 2-[5-[2-(2,4-dimethylphenoxy)hexanoylamino]-2-methoxyphenyl]-6-isocyano-5-(2-methylpropanoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).