[5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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

C36H54N4O4 — CID 164768890

About [5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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-(isocyanatomethyl)-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 164768890) has the molecular formula C36H54N4O4 and a molecular weight of 606.85 g/mol. Its IUPAC name is [5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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-(isocyanatomethyl)-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: 164768890
• Molecular Formula: C36H54N4O4
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.41
• IUPAC Name: [5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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
• SMILES: C=C(CC1CC(C)(C)CC(C)(CN=C=O)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(COC#N)C2)c(C)[nH]1
• InChI: InChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-38-24-41)39-32-14-31(42)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-43-23-37/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,42)
• InChIKey: HQQXAQDPPXNCPN-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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-(isocyanatomethyl)-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 164768890) is [5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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-(isocyanatomethyl)-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-(isocyanatomethyl)-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)(CN=C=O)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-(isocyanatomethyl)-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 HQQXAQDPPXNCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-38-24-41)39-32-14-31(42)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-43-23-37/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,42).

What are the key properties of [5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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-(isocyanatomethyl)-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 606.85 g/mol, XLogP of 7.96, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-[6-[3-[3-(isocyanatomethyl)-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 164768890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).