N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide

C26H45N5O4 — CID 18975568

IUPACN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
SMILESCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)=O
InChIInChI=1S/C26H45N5O4/c1-5-6-7-14-17-30(21(2)32)19-22(33)16-13-11-9-8-10-12-15-18-31-25(34)23-24(27-20-28(23)3)29(4)26(31)35/h20,22,33H,5-19H2,1-4H3
InChIKeyMCMRPPGFXPIFSP-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.34
Rot. Bonds17

About N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide

N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide (PubChem CID 18975568) has the molecular formula C26H45N5O4 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide.

Molecular Properties

Compound NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
PubChem CID18975568
Molecular FormulaC26H45N5O4
Molecular Weight491.68 g/mol
Exact Mass491.35
IUPAC NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
SMILESCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)=O
InChIInChI=1S/C26H45N5O4/c1-5-6-7-14-17-30(21(2)32)19-22(33)16-13-11-9-8-10-12-15-18-31-25(34)23-24(27-20-28(23)3)29(4)26(31)35/h20,22,33H,5-19H2,1-4H3
InChIKeyMCMRPPGFXPIFSP-UHFFFAOYSA-N
XLogP3.34
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
CID 18004837
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
CID 3070272
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 111108127

Frequently Asked Questions

What is the IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide?
The IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide (CID 18975568) is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide.
What is the SMILES notation for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide?
The canonical SMILES for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide is CCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)=O.
What is the InChIKey of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide?
The InChIKey is MCMRPPGFXPIFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O4/c1-5-6-7-14-17-30(21(2)32)19-22(33)16-13-11-9-8-10-12-15-18-31-25(34)23-24(27-20-28(23)3)29(4)26(31)35/h20,22,33H,5-19H2,1-4H3.
What are the key properties of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide?
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide has a molecular weight of 491.68 g/mol, XLogP of 3.34, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide is sourced from PubChem (CID 18975568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).