[5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate

C36H54N4O3 — CID 146518910

IUPAC[5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate
SMILESC=C(CC1CC(C)(C)CC(C)(CC#N)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(COC#N)C2)c(C)[nH]1
InChIInChI=1S/C36H54N4O3/c1-25(14-28-17-33(4,5)21-35(8,19-28)11-12-37)39-32-16-31(41)30(27(3)40-32)10-13-43-26(2)15-29-18-34(6,7)22-36(9,20-29)23-42-24-38/h16,28-29H,1-2,10-11,13-15,17-23H2,3-9H3,(H2,39,40,41)
InChIKeyZNWJPICAYNJWJD-UHFFFAOYSA-N
MW590.85 g/mol
LogP8.54
Rot. Bonds13

About [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate

[5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate (PubChem CID 146518910) has the molecular formula C36H54N4O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate.

Molecular Properties

Compound Name[5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate
PubChem CID146518910
Molecular FormulaC36H54N4O3
Molecular Weight590.85 g/mol
Exact Mass590.42
IUPAC Name[5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate
SMILESC=C(CC1CC(C)(C)CC(C)(CC#N)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(COC#N)C2)c(C)[nH]1
InChIInChI=1S/C36H54N4O3/c1-25(14-28-17-33(4,5)21-35(8,19-28)11-12-37)39-32-16-31(41)30(27(3)40-32)10-13-43-26(2)15-29-18-34(6,7)22-36(9,20-29)23-42-24-38/h16,28-29H,1-2,10-11,13-15,17-23H2,3-9H3,(H2,39,40,41)
InChIKeyZNWJPICAYNJWJD-UHFFFAOYSA-N
XLogP8.54
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate?
The IUPAC name of [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate (CID 146518910) is [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate.
What is the SMILES notation for [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate?
The canonical SMILES for [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate is C=C(CC1CC(C)(C)CC(C)(CC#N)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(COC#N)C2)c(C)[nH]1.
What is the InChIKey of [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate?
The InChIKey is ZNWJPICAYNJWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O3/c1-25(14-28-17-33(4,5)21-35(8,19-28)11-12-37)39-32-16-31(41)30(27(3)40-32)10-13-43-26(2)15-29-18-34(6,7)22-36(9,20-29)23-42-24-38/h16,28-29H,1-2,10-11,13-15,17-23H2,3-9H3,(H2,39,40,41).
What are the key properties of [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate?
[5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate has a molecular weight of 590.85 g/mol, XLogP of 8.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[6-[3-[3-(cyanomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethoxy]prop-2-enyl]-1,3,3-trimethylcyclohexyl]methyl cyanate is sourced from PubChem (CID 146518910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).