(2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C33H42Cl2N6O6 — CID 20648082

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)C(CCCC)Oc3ccc(C)cc3C)[nH]n2c1OC(=O)N(CCl)CCl
InChIInChI=1S/C33H42Cl2N6O6/c1-8-9-10-24(45-23-12-11-18(2)13-20(23)4)29(42)38-32-37-28-25(31(43)46-27-21(5)14-19(3)15-22(27)6)26(36-7)30(41(28)39-32)47-33(44)40(16-34)17-35/h11-13,19,21-22,24,27H,8-10,14-17H2,1-6H3,(H2,37,38,39,42)
InChIKeyXKKWBBMKGWVEQT-UHFFFAOYSA-N
MW689.64 g/mol
LogP7.83
Rot. Bonds12

About (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648082) has the molecular formula C33H42Cl2N6O6 and a molecular weight of 689.64 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648082
Molecular FormulaC33H42Cl2N6O6
Molecular Weight689.64 g/mol
Exact Mass688.25
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)C(CCCC)Oc3ccc(C)cc3C)[nH]n2c1OC(=O)N(CCl)CCl
InChIInChI=1S/C33H42Cl2N6O6/c1-8-9-10-24(45-23-12-11-18(2)13-20(23)4)29(42)38-32-37-28-25(31(43)46-27-21(5)14-19(3)15-22(27)6)26(36-7)30(41(28)39-32)47-33(44)40(16-34)17-35/h11-13,19,21-22,24,27H,8-10,14-17H2,1-6H3,(H2,37,38,39,42)
InChIKeyXKKWBBMKGWVEQT-UHFFFAOYSA-N
XLogP7.83
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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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) 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
(2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18339594
(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
(2,4,6-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
[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-[(1-ethylcyclopropyl)oxymethylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603030
[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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648082) is (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)C(CCCC)Oc3ccc(C)cc3C)[nH]n2c1OC(=O)N(CCl)CCl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is XKKWBBMKGWVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N6O6/c1-8-9-10-24(45-23-12-11-18(2)13-20(23)4)29(42)38-32-37-28-25(31(43)46-27-21(5)14-19(3)15-22(27)6)26(36-7)30(41(28)39-32)47-33(44)40(16-34)17-35/h11-13,19,21-22,24,27H,8-10,14-17H2,1-6H3,(H2,37,38,39,42).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 689.64 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[bis(chloromethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).