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

C35H46Cl2N6O6 — CID 20686423

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)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(CCCl)CCCl
InChIInChI=1S/C35H46Cl2N6O6/c1-8-9-10-26(47-25-12-11-20(2)17-22(25)4)31(44)40-34-39-30-27(33(45)48-29-23(5)18-21(3)19-24(29)6)28(38-7)32(43(30)41-34)49-35(46)42(15-13-36)16-14-37/h11-12,17,21,23-24,26,29H,8-10,13-16,18-19H2,1-6H3,(H2,39,40,41,44)
InChIKeyHSSXPNDBHAREQF-UHFFFAOYSA-N
MW717.69 g/mol
LogP7.91
Rot. Bonds14

About (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)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(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20686423) has the molecular formula C35H46Cl2N6O6 and a molecular weight of 717.69 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)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(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20686423
Molecular FormulaC35H46Cl2N6O6
Molecular Weight717.69 g/mol
Exact Mass716.29
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)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(CCCl)CCCl
InChIInChI=1S/C35H46Cl2N6O6/c1-8-9-10-26(47-25-12-11-20(2)17-22(25)4)31(44)40-34-39-30-27(33(45)48-29-23(5)18-21(3)19-24(29)6)28(38-7)32(43(30)41-34)49-35(46)42(15-13-36)16-14-37/h11-12,17,21,23-24,26,29H,8-10,13-16,18-19H2,1-6H3,(H2,39,40,41,44)
InChIKeyHSSXPNDBHAREQF-UHFFFAOYSA-N
XLogP7.91
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.69
LogP ≤ 57.91
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'}

Analyze (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-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
(2,6-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
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20603032
[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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)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(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20686423) is (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)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(2-chloroethyl)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(2-chloroethyl)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(CCCl)CCCl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)hexanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is HSSXPNDBHAREQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46Cl2N6O6/c1-8-9-10-26(47-25-12-11-20(2)17-22(25)4)31(44)40-34-39-30-27(33(45)48-29-23(5)18-21(3)19-24(29)6)28(38-7)32(43(30)41-34)49-35(46)42(15-13-36)16-14-37/h11-12,17,21,23-24,26,29H,8-10,13-16,18-19H2,1-6H3,(H2,39,40,41,44).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)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(2-chloroethyl)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 717.69 g/mol, XLogP of 7.91, 14 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(2-chloroethyl)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 20686423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).