[7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate

C38H48N6O4 — CID 20682003

About [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate

[7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate (PubChem CID 20682003) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate.

Molecular Properties

• Compound Name: [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate
• PubChem CID: 20682003
• Molecular Formula: C38H48N6O4
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.37
• IUPAC Name: [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate
• SMILES: [C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3cccc(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CC)CC
• InChI: InChI=1S/C38H48N6O4/c1-9-31(47-32-19-18-23(4)20-26(32)7)36(45)40-28-17-13-16-27(21-28)34-41-35-30(22-29-24(5)14-12-15-25(29)6)33(39-8)37(44(35)42-34)48-38(46)43(10-2)11-3/h13,16-21,24-25,29,31H,9-12,14-15,22H2,1-7H3,(H,40,45)(H,41,42)
• InChIKey: LUDOMJKHELBHGT-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate?

The IUPAC name of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate (CID 20682003) is [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate.

What is the SMILES notation for [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate?

The canonical SMILES for [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate is [C-]#[N+]c1c(CC2C(C)CCCC2C)c2nc(-c3cccc(NC(=O)C(CC)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CC)CC.

What is the InChIKey of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate?

The InChIKey is LUDOMJKHELBHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-9-31(47-32-19-18-23(4)20-26(32)7)36(45)40-28-17-13-16-27(21-28)34-41-35-30(22-29-24(5)14-12-15-25(29)6)33(39-8)37(44(35)42-34)48-38(46)43(10-2)11-3/h13,16-21,24-25,29,31H,9-12,14-15,22H2,1-7H3,(H,40,45)(H,41,42).

What are the key properties of [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate?

[7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate has a molecular weight of 652.84 g/mol, XLogP of 8.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2,6-dimethylcyclohexyl)methyl]-2-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 20682003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).