11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide

C29H43N5O6 — CID 54117622

IUPAC11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide
SMILESCOc1cc(CCNC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C29H43N5O6/c1-32-20-31-27-25(32)28(36)34(29(37)33(27)2)17-13-11-9-7-6-8-10-12-14-24(35)30-16-15-21-18-22(38-3)26(40-5)23(19-21)39-4/h18-20H,6-17H2,1-5H3,(H,30,35)
InChIKeyNLLHRCMKXUAPDZ-UHFFFAOYSA-N
MW557.69 g/mol
LogP3.33
Rot. Bonds17

About 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide

11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide (PubChem CID 54117622) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide.

Molecular Properties

Compound Name11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide
PubChem CID54117622
Molecular FormulaC29H43N5O6
Molecular Weight557.69 g/mol
Exact Mass557.32
IUPAC Name11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide
SMILESCOc1cc(CCNC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C29H43N5O6/c1-32-20-31-27-25(32)28(36)34(29(37)33(27)2)17-13-11-9-7-6-8-10-12-14-24(35)30-16-15-21-18-22(38-3)26(40-5)23(19-21)39-4/h18-20H,6-17H2,1-5H3,(H,30,35)
InChIKeyNLLHRCMKXUAPDZ-UHFFFAOYSA-N
XLogP3.33
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide;10-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]decanamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-3,4,5-trimethoxybenzamide
CID 54484532
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide
CID 54118912
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871

Frequently Asked Questions

What is the IUPAC name of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide?
The IUPAC name of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide (CID 54117622) is 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide.
What is the SMILES notation for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide?
The canonical SMILES for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide is COc1cc(CCNC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC.
What is the InChIKey of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide?
The InChIKey is NLLHRCMKXUAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O6/c1-32-20-31-27-25(32)28(36)34(29(37)33(27)2)17-13-11-9-7-6-8-10-12-14-24(35)30-16-15-21-18-22(38-3)26(40-5)23(19-21)39-4/h18-20H,6-17H2,1-5H3,(H,30,35).
What are the key properties of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide?
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide has a molecular weight of 557.69 g/mol, XLogP of 3.33, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide is sourced from PubChem (CID 54117622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).