6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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

C56H84N8O8 — CID 165036085

IUPAC6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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
SMILESC=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.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.Cc1[nH]c(N)cc(=O)c1CCO
InChIInChI=1S/C36H54N4O4.C12H18N2O2.C8H12N2O2/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;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-5-6(2-3-11)7(12)4-8(9)10-5/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,42);10H,4-7H2,1-3H3;4,11H,2-3H2,1H3,(H3,9,10,12)
InChIKeyNKARUKCUXUSEBF-UHFFFAOYSA-N
MW997.34 g/mol
LogP10.00
Rot. Bonds19

About 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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

6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 165036085) has the molecular formula C56H84N8O8 and a molecular weight of 997.34 g/mol. Its IUPAC name is 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 Name6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 CID165036085
Molecular FormulaC56H84N8O8
Molecular Weight997.34 g/mol
Exact Mass996.64
IUPAC Name6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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
SMILESC=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.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.Cc1[nH]c(N)cc(=O)c1CCO
InChIInChI=1S/C36H54N4O4.C12H18N2O2.C8H12N2O2/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;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-5-6(2-3-11)7(12)4-8(9)10-5/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,42);10H,4-7H2,1-3H3;4,11H,2-3H2,1H3,(H3,9,10,12)
InChIKeyNKARUKCUXUSEBF-UHFFFAOYSA-N
XLogP10.00
TPSA254.54 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.34
LogP ≤ 510.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

Analyze 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 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 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 165036085) is 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.Cc1[nH]c(N)cc(=O)c1CCO.
What is the InChIKey of 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 NKARUKCUXUSEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O4.C12H18N2O2.C8H12N2O2/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;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-5-6(2-3-11)7(12)4-8(9)10-5/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,42);10H,4-7H2,1-3H3;4,11H,2-3H2,1H3,(H3,9,10,12).
What are the key properties of 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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?
6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 997.34 g/mol, XLogP of 10.00, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-hydroxyethyl)-2-methyl-1H-pyridin-4-one;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[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 165036085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).