2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

C24H28N4O4 — CID 146048986

IUPAC2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NC(Cc3ccccc3)c3ncn[nH]3)CCCCC2)o1
InChIInChI=1S/C24H28N4O4/c1-16-12-19(29)21(31)22(32-16)24(10-6-3-7-11-24)14-20(30)27-18(23-25-15-26-28-23)13-17-8-4-2-5-9-17/h2,4-5,8-9,12,15,18,31H,3,6-7,10-11,13-14H2,1H3,(H,27,30)(H,25,26,28)
InChIKeyRVXXVWXKDVSIMX-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.46
Rot. Bonds7

About 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 146048986) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID146048986
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NC(Cc3ccccc3)c3ncn[nH]3)CCCCC2)o1
InChIInChI=1S/C24H28N4O4/c1-16-12-19(29)21(31)22(32-16)24(10-6-3-7-11-24)14-20(30)27-18(23-25-15-26-28-23)13-17-8-4-2-5-9-17/h2,4-5,8-9,12,15,18,31H,3,6-7,10-11,13-14H2,1H3,(H,27,30)(H,25,26,28)
InChIKeyRVXXVWXKDVSIMX-UHFFFAOYSA-N
XLogP3.46
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide 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 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 146048986) is 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NC(Cc3ccccc3)c3ncn[nH]3)CCCCC2)o1.
What is the InChIKey of 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is RVXXVWXKDVSIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16-12-19(29)21(31)22(32-16)24(10-6-3-7-11-24)14-20(30)27-18(23-25-15-26-28-23)13-17-8-4-2-5-9-17/h2,4-5,8-9,12,15,18,31H,3,6-7,10-11,13-14H2,1H3,(H,27,30)(H,25,26,28).
What are the key properties of 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 436.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 146048986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).