(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C52H59N5O6 — CID 20648075

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NC(=O)C(CCCCCC)Oc4ccc(C)cc4CCCC)c3)[nH]n2c1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C52H59N5O6/c1-8-10-12-13-25-43(61-42-27-26-32(3)30-37(42)18-11-9-2)49(58)54-39-22-16-21-38(31-39)47-55-48-44(52(60)62-46-34(5)28-33(4)29-35(46)6)45(53-7)50(57(48)56-47)63-51(59)41-24-17-20-36-19-14-15-23-40(36)41/h14-17,19-24,26-27,30-31,33-35,43,46H,8-13,18,25,28-29H2,1-6H3,(H,54,58)(H,55,56)
InChIKeyJBTURONGJZHLBL-UHFFFAOYSA-N
MW850.07 g/mol
LogP12.49
Rot. Bonds17

About (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648075) has the molecular formula C52H59N5O6 and a molecular weight of 850.07 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648075
Molecular FormulaC52H59N5O6
Molecular Weight850.07 g/mol
Exact Mass849.45
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NC(=O)C(CCCCCC)Oc4ccc(C)cc4CCCC)c3)[nH]n2c1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C52H59N5O6/c1-8-10-12-13-25-43(61-42-27-26-32(3)30-37(42)18-11-9-2)49(58)54-39-22-16-21-38(31-39)47-55-48-44(52(60)62-46-34(5)28-33(4)29-35(46)6)45(53-7)50(57(48)56-47)63-51(59)41-24-17-20-36-19-14-15-23-40(36)41/h14-17,19-24,26-27,30-31,33-35,43,46H,8-13,18,25,28-29H2,1-6H3,(H,54,58)(H,55,56)
InChIKeyJBTURONGJZHLBL-UHFFFAOYSA-N
XLogP12.49
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.07
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-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) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648075) is (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-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-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NC(=O)C(CCCCCC)Oc4ccc(C)cc4CCCC)c3)[nH]n2c1OC(=O)c1cccc2ccccc12.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is JBTURONGJZHLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N5O6/c1-8-10-12-13-25-43(61-42-27-26-32(3)30-37(42)18-11-9-2)49(58)54-39-22-16-21-38(31-39)47-55-48-44(52(60)62-46-34(5)28-33(4)29-35(46)6)45(53-7)50(57(48)56-47)63-51(59)41-24-17-20-36-19-14-15-23-40(36)41/h14-17,19-24,26-27,30-31,33-35,43,46H,8-13,18,25,28-29H2,1-6H3,(H,54,58)(H,55,56).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 850.07 g/mol, XLogP of 12.49, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[2-(2-butyl-4-methylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).