3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one

C20H28N4O2 — CID 139553703

IUPAC3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one
SMILESC#CCCC1(CCNCc2c(C)cc(C3CCCCC3)n(O)c2=O)N=N1
InChIInChI=1S/C20H28N4O2/c1-3-4-10-20(22-23-20)11-12-21-14-17-15(2)13-18(24(26)19(17)25)16-8-6-5-7-9-16/h1,13,16,21,26H,4-12,14H2,2H3
InChIKeyJYLYGMOIOHNJHP-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.50
Rot. Bonds8

About 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one

3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one (PubChem CID 139553703) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one.

Molecular Properties

Compound Name3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one
PubChem CID139553703
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one
SMILESC#CCCC1(CCNCc2c(C)cc(C3CCCCC3)n(O)c2=O)N=N1
InChIInChI=1S/C20H28N4O2/c1-3-4-10-20(22-23-20)11-12-21-14-17-15(2)13-18(24(26)19(17)25)16-8-6-5-7-9-16/h1,13,16,21,26H,4-12,14H2,2H3
InChIKeyJYLYGMOIOHNJHP-UHFFFAOYSA-N
XLogP3.50
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one with MolForge

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Related Compounds

6-Cyclohexyl-1-hydroxy-4-methyl-3-(propylaminomethyl)pyridin-2-one
CID 139553638
6-Cyclohexyl-1-hydroxy-4-methyl-3-[(propan-2-ylamino)methyl]pyridin-2-one
CID 139553642
6-Cyclohexyl-3-[(heptylamino)methyl]-1-hydroxy-4-methylpyridin-2-one
CID 139553643
6-Cyclohexyl-1-hydroxy-4-methyl-3-(methylaminomethyl)pyridin-2-one
CID 139553704
6-Cyclohexyl-1-hydroxy-4-methyl-3-[(prop-2-ynylamino)methyl]pyridin-2-one
CID 139553817
6-Cyclohexyl-3-[(cyclopentylamino)methyl]-1-hydroxy-4-methylpyridin-2-one
CID 139553819

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one?
The IUPAC name of 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one (CID 139553703) is 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one.
What is the SMILES notation for 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one?
The canonical SMILES for 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one is C#CCCC1(CCNCc2c(C)cc(C3CCCCC3)n(O)c2=O)N=N1.
What is the InChIKey of 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one?
The InChIKey is JYLYGMOIOHNJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-4-10-20(22-23-20)11-12-21-14-17-15(2)13-18(24(26)19(17)25)16-8-6-5-7-9-16/h1,13,16,21,26H,4-12,14H2,2H3.
What are the key properties of 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one?
3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one has a molecular weight of 356.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]methyl]-6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one is sourced from PubChem (CID 139553703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).