(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C34H37N5O6 — CID 20648089

IUPAC(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O
InChIInChI=1S/C34H37N5O6/c1-18-11-14-26(22(5)15-18)44-23(6)32(41)36-25-16-24(13-12-19(25)2)30-37-31-27(28(35-7)33(43-17-40)39(31)38-30)34(42)45-29-20(3)9-8-10-21(29)4/h11-17,20-21,23,29H,8-10H2,1-6H3,(H,36,41)(H,37,38)
InChIKeyJXPARIIAJUVMEJ-UHFFFAOYSA-N
MW611.70 g/mol
LogP6.73
Rot. Bonds9

About (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648089) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648089
Molecular FormulaC34H37N5O6
Molecular Weight611.70 g/mol
Exact Mass611.27
IUPAC Name(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O
InChIInChI=1S/C34H37N5O6/c1-18-11-14-26(22(5)15-18)44-23(6)32(41)36-25-16-24(13-12-19(25)2)30-37-31-27(28(35-7)33(43-17-40)39(31)38-30)34(42)45-29-20(3)9-8-10-21(29)4/h11-17,20-21,23,29H,8-10H2,1-6H3,(H,36,41)(H,37,38)
InChIKeyJXPARIIAJUVMEJ-UHFFFAOYSA-N
XLogP6.73
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648089) is (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC=O.
What is the InChIKey of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is JXPARIIAJUVMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O6/c1-18-11-14-26(22(5)15-18)44-23(6)32(41)36-25-16-24(13-12-19(25)2)30-37-31-27(28(35-7)33(43-17-40)39(31)38-30)34(42)45-29-20(3)9-8-10-21(29)4/h11-17,20-21,23,29H,8-10H2,1-6H3,(H,36,41)(H,37,38).
What are the key properties of (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-5-formyloxy-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).