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

C32H40Cl2N6O6 — CID 23393038

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)propanoylamino]-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(C)Oc3ccc(C)cc3C)[nH]n2c1OC(=O)N(CCCl)CCCl
InChIInChI=1S/C32H40Cl2N6O6/c1-17-8-9-23(19(3)14-17)44-22(6)28(41)37-31-36-27-24(30(42)45-26-20(4)15-18(2)16-21(26)5)25(35-7)29(40(27)38-31)46-32(43)39(12-10-33)13-11-34/h8-9,14,18,20-22,26H,10-13,15-16H2,1-6H3,(H2,36,37,38,41)
InChIKeyZVKUIHYOBDHUJH-UHFFFAOYSA-N
MW675.61 g/mol
LogP6.74
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)propanoylamino]-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)propanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393038) has the molecular formula C32H40Cl2N6O6 and a molecular weight of 675.61 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)propanoylamino]-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)propanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23393038
Molecular FormulaC32H40Cl2N6O6
Molecular Weight675.61 g/mol
Exact Mass674.24
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)propanoylamino]-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(C)Oc3ccc(C)cc3C)[nH]n2c1OC(=O)N(CCCl)CCCl
InChIInChI=1S/C32H40Cl2N6O6/c1-17-8-9-23(19(3)14-17)44-22(6)28(41)37-31-36-27-24(30(42)45-26-20(4)15-18(2)16-21(26)5)25(35-7)29(40(27)38-31)46-32(43)39(12-10-33)13-11-34/h8-9,14,18,20-22,26H,10-13,15-16H2,1-6H3,(H2,36,37,38,41)
InChIKeyZVKUIHYOBDHUJH-UHFFFAOYSA-N
XLogP6.74
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 56.74
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)propanoylamino]-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)propanoylamino]-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)propanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393038) is (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)propanoylamino]-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)propanoylamino]-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)propanoylamino]-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(C)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)propanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZVKUIHYOBDHUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N6O6/c1-17-8-9-23(19(3)14-17)44-22(6)28(41)37-31-36-27-24(30(42)45-26-20(4)15-18(2)16-21(26)5)25(35-7)29(40(27)38-31)46-32(43)39(12-10-33)13-11-34/h8-9,14,18,20-22,26H,10-13,15-16H2,1-6H3,(H2,36,37,38,41).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(2-chloroethyl)carbamoyloxy]-2-[2-(2,4-dimethylphenoxy)propanoylamino]-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)propanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 675.61 g/mol, XLogP of 6.74, 11 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)propanoylamino]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).