N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide

C30H53N5O4 — CID 67650737

IUPACN-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide
SMILESCCCCCCCCCCN(CC(O)CCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C)C(C)=O
InChIInChI=1S/C30H53N5O4/c1-5-6-7-8-9-13-16-19-22-35(24(2)36)23-25(37)20-17-14-11-10-12-15-18-21-26-31-28-27(33(26)3)29(38)32-30(39)34(28)4/h25,37H,5-23H2,1-4H3,(H,32,38,39)
InChIKeyBICWQMRPLRVTNP-UHFFFAOYSA-N
MW547.79 g/mol
LogP4.97
Rot. Bonds21

About N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide

N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide (PubChem CID 67650737) has the molecular formula C30H53N5O4 and a molecular weight of 547.79 g/mol. Its IUPAC name is N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide.

Molecular Properties

Compound NameN-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide
PubChem CID67650737
Molecular FormulaC30H53N5O4
Molecular Weight547.79 g/mol
Exact Mass547.41
IUPAC NameN-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide
SMILESCCCCCCCCCCN(CC(O)CCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C)C(C)=O
InChIInChI=1S/C30H53N5O4/c1-5-6-7-8-9-13-16-19-22-35(24(2)36)23-25(37)20-17-14-11-10-12-15-18-21-26-31-28-27(33(26)3)29(38)32-30(39)34(28)4/h25,37H,5-23H2,1-4H3,(H,32,38,39)
InChIKeyBICWQMRPLRVTNP-UHFFFAOYSA-N
XLogP4.97
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
CID 67735435
8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate
CID 67650435
8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 67779715
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568
3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
CID 67735390
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide
CID 67651316
3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
CID 18963830
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097485

Frequently Asked Questions

What is the IUPAC name of N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide?
The IUPAC name of N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide (CID 67650737) is N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide.
What is the SMILES notation for N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide?
The canonical SMILES for N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide is CCCCCCCCCCN(CC(O)CCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C)C(C)=O.
What is the InChIKey of N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide?
The InChIKey is BICWQMRPLRVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N5O4/c1-5-6-7-8-9-13-16-19-22-35(24(2)36)23-25(37)20-17-14-11-10-12-15-18-21-26-31-28-27(33(26)3)29(38)32-30(39)34(28)4/h25,37H,5-23H2,1-4H3,(H,32,38,39).
What are the key properties of N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide?
N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide has a molecular weight of 547.79 g/mol, XLogP of 4.97, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide is sourced from PubChem (CID 67650737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).