[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate

C37H53N5O3 — CID 23516497

IUPAC[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C)c(C)c3)[nH]n2c1OC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C37H53N5O3/c1-21(2)14-28-15-22(3)16-31(37(8,9)10)29(28)18-30-32(38-11)35(45-36(43)41-19-25(6)44-26(7)20-41)42-34(30)39-33(40-42)27-13-12-23(4)24(5)17-27/h12-13,17,21-22,25-26,28-29,31H,14-16,18-20H2,1-10H3,(H,39,40)
InChIKeyZDIIXMBSMPFCPO-UHFFFAOYSA-N
MW615.86 g/mol
LogP9.02
Rot. Bonds6

About [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate (PubChem CID 23516497) has the molecular formula C37H53N5O3 and a molecular weight of 615.86 g/mol. Its IUPAC name is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate.

Molecular Properties

Compound Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate
PubChem CID23516497
Molecular FormulaC37H53N5O3
Molecular Weight615.86 g/mol
Exact Mass615.41
IUPAC Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C)c(C)c3)[nH]n2c1OC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C37H53N5O3/c1-21(2)14-28-15-22(3)16-31(37(8,9)10)29(28)18-30-32(38-11)35(45-36(43)41-19-25(6)44-26(7)20-41)42-34(30)39-33(40-42)27-13-12-23(4)24(5)17-27/h12-13,17,21-22,25-26,28-29,31H,14-16,18-20H2,1-10H3,(H,39,40)
InChIKeyZDIIXMBSMPFCPO-UHFFFAOYSA-N
XLogP9.02
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?
The IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate (CID 23516497) is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate.
What is the SMILES notation for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?
The canonical SMILES for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate is [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(C)c(C)c3)[nH]n2c1OC(=O)N1CC(C)OC(C)C1.
What is the InChIKey of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?
The InChIKey is ZDIIXMBSMPFCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O3/c1-21(2)14-28-15-22(3)16-31(37(8,9)10)29(28)18-30-32(38-11)35(45-36(43)41-19-25(6)44-26(7)20-41)42-34(30)39-33(40-42)27-13-12-23(4)24(5)17-27/h12-13,17,21-22,25-26,28-29,31H,14-16,18-20H2,1-10H3,(H,39,40).
What are the key properties of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?
[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate has a molecular weight of 615.86 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(3,4-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate is sourced from PubChem (CID 23516497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).