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

C27H33N5O4 — CID 20648085

IUPAC(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-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)cc3)[nH]n2c1OC(=O)N(C)CC
InChIInChI=1S/C27H33N5O4/c1-8-31(7)27(34)36-25-21(28-6)20(26(33)35-22-17(4)13-16(3)14-18(22)5)24-29-23(30-32(24)25)19-11-9-15(2)10-12-19/h9-12,16-18,22H,8,13-14H2,1-5,7H3,(H,29,30)
InChIKeyUKHVXDOMQPSBBD-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.87
Rot. Bonds5

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

(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648085) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648085
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-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)cc3)[nH]n2c1OC(=O)N(C)CC
InChIInChI=1S/C27H33N5O4/c1-8-31(7)27(34)36-25-21(28-6)20(26(33)35-22-17(4)13-16(3)14-18(22)5)24-29-23(30-32(24)25)19-11-9-15(2)10-12-19/h9-12,16-18,22H,8,13-14H2,1-5,7H3,(H,29,30)
InChIKeyUKHVXDOMQPSBBD-UHFFFAOYSA-N
XLogP5.87
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-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-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648085) is (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-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)cc3)[nH]n2c1OC(=O)N(C)CC.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is UKHVXDOMQPSBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-8-31(7)27(34)36-25-21(28-6)20(26(33)35-22-17(4)13-16(3)14-18(22)5)24-29-23(30-32(24)25)19-11-9-15(2)10-12-19/h9-12,16-18,22H,8,13-14H2,1-5,7H3,(H,29,30).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[ethyl(methyl)carbamoyl]oxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).