[5-[2-[2-[6-[3-[3-(cyanatomethyl)-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 146518065

IUPAC[5-[2-[2-[6-[3-[3-(cyanatomethyl)-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)(COC#N)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(COC#N)C2)c(C)[nH]1
InChIInChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-42-23-37)39-32-14-31(41)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-43-24-38/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,41)
InChIKeyTXCCIBJPKVFVNZ-UHFFFAOYSA-N
MW606.85 g/mol
LogP8.12
Rot. Bonds14

About [5-[2-[2-[6-[3-[3-(cyanatomethyl)-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-(cyanatomethyl)-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 146518065) has the molecular formula C36H54N4O4 and a molecular weight of 606.85 g/mol. Its IUPAC name is [5-[2-[2-[6-[3-[3-(cyanatomethyl)-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-(cyanatomethyl)-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 CID146518065
Molecular FormulaC36H54N4O4
Molecular Weight606.85 g/mol
Exact Mass606.41
IUPAC Name[5-[2-[2-[6-[3-[3-(cyanatomethyl)-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)(COC#N)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(COC#N)C2)c(C)[nH]1
InChIInChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-42-23-37)39-32-14-31(41)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-43-24-38/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,41)
InChIKeyTXCCIBJPKVFVNZ-UHFFFAOYSA-N
XLogP8.12
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[6-[3-[3-(cyanatomethyl)-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-(cyanatomethyl)-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 146518065) is [5-[2-[2-[6-[3-[3-(cyanatomethyl)-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-(cyanatomethyl)-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-(cyanatomethyl)-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)(COC#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-(cyanatomethyl)-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 TXCCIBJPKVFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-42-23-37)39-32-14-31(41)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-43-24-38/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,41).
What are the key properties of [5-[2-[2-[6-[3-[3-(cyanatomethyl)-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-(cyanatomethyl)-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 8.12, 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-(cyanatomethyl)-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 146518065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).