(2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C26H30N4O6 — CID 23393034

IUPAC(2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H30N4O6/c1-13-11-14(2)22(15(3)12-13)35-26(32)20-21(27-5)24(30-23(20)28-16(4)29-30)36-25(31)19-17(33-6)9-8-10-18(19)34-7/h8-10,13-15,22H,11-12H2,1-4,6-7H3,(H,28,29)
InChIKeyRUPOMZITWGAVBN-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.99
Rot. Bonds6

About (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393034) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23393034
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H30N4O6/c1-13-11-14(2)22(15(3)12-13)35-26(32)20-21(27-5)24(30-23(20)28-16(4)29-30)36-25(31)19-17(33-6)9-8-10-18(19)34-7/h8-10,13-15,22H,11-12H2,1-4,6-7H3,(H,28,29)
InChIKeyRUPOMZITWGAVBN-UHFFFAOYSA-N
XLogP4.99
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-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) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393034) is (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1c(OC)cccc1OC.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is RUPOMZITWGAVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-13-11-14(2)22(15(3)12-13)35-26(32)20-21(27-5)24(30-23(20)28-16(4)29-30)36-25(31)19-17(33-6)9-8-10-18(19)34-7/h8-10,13-15,22H,11-12H2,1-4,6-7H3,(H,28,29).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-(2,6-dimethoxybenzoyl)oxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).