(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H43N5O5 — CID 20751183

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC
InChIInChI=1S/C36H43N5O5/c1-10-27(45-28-14-11-19(2)15-22(28)5)34(42)38-26-18-25(13-12-21(26)4)32-39-33-29(30(37-8)35(44-9)41(33)40-32)36(43)46-31-23(6)16-20(3)17-24(31)7/h11-15,18,20,23-24,27,31H,10,16-17H2,1-7,9H3,(H,38,42)(H,39,40)
InChIKeyCQGUKUHOTYKIME-UHFFFAOYSA-N
MW625.77 g/mol
LogP7.84
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20751183) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20751183
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC
InChIInChI=1S/C36H43N5O5/c1-10-27(45-28-14-11-19(2)15-22(28)5)34(42)38-26-18-25(13-12-21(26)4)32-39-33-29(30(37-8)35(44-9)41(33)40-32)36(43)46-31-23(6)16-20(3)17-24(31)7/h11-15,18,20,23-24,27,31H,10,16-17H2,1-7,9H3,(H,38,42)(H,39,40)
InChIKeyCQGUKUHOTYKIME-UHFFFAOYSA-N
XLogP7.84
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20751183) is (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is CQGUKUHOTYKIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-10-27(45-28-14-11-19(2)15-22(28)5)34(42)38-26-18-25(13-12-21(26)4)32-39-33-29(30(37-8)35(44-9)41(33)40-32)36(43)46-31-23(6)16-20(3)17-24(31)7/h11-15,18,20,23-24,27,31H,10,16-17H2,1-7,9H3,(H,38,42)(H,39,40).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 625.77 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]-4-methylphenyl]-6-isocyano-5-methoxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20751183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).