(2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C39H43N7O6 — CID 20648078

IUPAC(2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(Cc3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)[nH]n2c1OC(=O)c1ccn[nH]1
InChIInChI=1S/C39H43N7O6/c1-8-29(50-30-14-9-21(2)17-23(30)4)36(47)42-27-12-10-26(11-13-27)20-31-43-35-32(39(49)51-34-24(5)18-22(3)19-25(34)6)33(40-7)37(46(35)45-31)52-38(48)28-15-16-41-44-28/h9-17,22,24-25,29,34H,8,18-20H2,1-6H3,(H,41,44)(H,42,47)(H,43,45)
InChIKeyLRYILDIHMKAYSD-UHFFFAOYSA-N
MW705.82 g/mol
LogP7.39
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648078) has the molecular formula C39H43N7O6 and a molecular weight of 705.82 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648078
Molecular FormulaC39H43N7O6
Molecular Weight705.82 g/mol
Exact Mass705.33
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(Cc3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)[nH]n2c1OC(=O)c1ccn[nH]1
InChIInChI=1S/C39H43N7O6/c1-8-29(50-30-14-9-21(2)17-23(30)4)36(47)42-27-12-10-26(11-13-27)20-31-43-35-32(39(49)51-34-24(5)18-22(3)19-25(34)6)33(40-7)37(46(35)45-31)52-38(48)28-15-16-41-44-28/h9-17,22,24-25,29,34H,8,18-20H2,1-6H3,(H,41,44)(H,42,47)(H,43,45)
InChIKeyLRYILDIHMKAYSD-UHFFFAOYSA-N
XLogP7.39
TPSA157.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648078) is (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(Cc3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)[nH]n2c1OC(=O)c1ccn[nH]1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is LRYILDIHMKAYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7O6/c1-8-29(50-30-14-9-21(2)17-23(30)4)36(47)42-27-12-10-26(11-13-27)20-31-43-35-32(39(49)51-34-24(5)18-22(3)19-25(34)6)33(40-7)37(46(35)45-31)52-38(48)28-15-16-41-44-28/h9-17,22,24-25,29,34H,8,18-20H2,1-6H3,(H,41,44)(H,42,47)(H,43,45).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 705.82 g/mol, XLogP of 7.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]methyl]-6-isocyano-5-(1H-pyrazole-5-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).