(2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H36N6O6S — CID 23393044

IUPAC(2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36N6O6S/c1-22-19-23(2)31(24(3)20-22)47-35(43)29-30(37-4)34(48-36(44)41(27-15-8-6-9-16-27)28-17-10-7-11-18-28)42-33(29)38-32(39-42)25-13-12-14-26(21-25)40-49(5,45)46/h6-18,21-24,31,40H,19-20H2,1-3,5H3,(H,38,39)
InChIKeyZUBWRTUPWZDWSH-UHFFFAOYSA-N
MW680.79 g/mol
LogP7.82
Rot. Bonds8

About (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393044) has the molecular formula C36H36N6O6S and a molecular weight of 680.79 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23393044
Molecular FormulaC36H36N6O6S
Molecular Weight680.79 g/mol
Exact Mass680.24
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36N6O6S/c1-22-19-23(2)31(24(3)20-22)47-35(43)29-30(37-4)34(48-36(44)41(27-15-8-6-9-16-27)28-17-10-7-11-18-28)42-33(29)38-32(39-42)25-13-12-14-26(21-25)40-49(5,45)46/h6-18,21-24,31,40H,19-20H2,1-3,5H3,(H,38,39)
InChIKeyZUBWRTUPWZDWSH-UHFFFAOYSA-N
XLogP7.82
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

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CID 20600180
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CID 20603022
CID 20603022
CID 20603024
CID 20603024
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CID 20603025
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CID 20603030
CID 20603031
CID 20603031
CID 20603032
CID 20603032

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393044) is (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZUBWRTUPWZDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O6S/c1-22-19-23(2)31(24(3)20-22)47-35(43)29-30(37-4)34(48-36(44)41(27-15-8-6-9-16-27)28-17-10-7-11-18-28)42-33(29)38-32(39-42)25-13-12-14-26(21-25)40-49(5,45)46/h6-18,21-24,31,40H,19-20H2,1-3,5H3,(H,38,39).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 680.79 g/mol, XLogP of 7.82, 8 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-(diphenylcarbamoyloxy)-6-isocyano-2-[3-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).