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

C30H34N4O4 — CID 58912343

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)C(CC=C)CC=C
InChIInChI=1S/C30H34N4O4/c1-7-12-22(13-8-2)29(35)38-28-24(31-6)23(30(36)37-25-19(4)16-18(3)17-20(25)5)27-32-26(33-34(27)28)21-14-10-9-11-15-21/h7-11,14-15,18-20,22,25H,1-2,12-13,16-17H2,3-5H3,(H,32,33)
InChIKeyACRJWAJEIQFRPI-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.78
Rot. Bonds9

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

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58912343) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID58912343
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)C(CC=C)CC=C
InChIInChI=1S/C30H34N4O4/c1-7-12-22(13-8-2)29(35)38-28-24(31-6)23(30(36)37-25-19(4)16-18(3)17-20(25)5)27-32-26(33-34(27)28)21-14-10-9-11-15-21/h7-11,14-15,18-20,22,25H,1-2,12-13,16-17H2,3-5H3,(H,32,33)
InChIKeyACRJWAJEIQFRPI-UHFFFAOYSA-N
XLogP6.78
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-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) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58912343) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1OC(=O)C(CC=C)CC=C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ACRJWAJEIQFRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-7-12-22(13-8-2)29(35)38-28-24(31-6)23(30(36)37-25-19(4)16-18(3)17-20(25)5)27-32-26(33-34(27)28)21-14-10-9-11-15-21/h7-11,14-15,18-20,22,25H,1-2,12-13,16-17H2,3-5H3,(H,32,33).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-phenyl-5-(2-prop-2-enylpent-4-enoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58912343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).