11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione

C75H119N15O15 — CID 54386143

IUPAC11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione
SMILESCC(CO)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC1CCCN1C(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COc1cc(CCCNC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C30H45N5O6.C24H39N5O5.C21H35N5O4/c1-33-21-32-28-26(33)29(37)35(30(38)34(28)2)18-13-11-9-7-6-8-10-12-16-25(36)31-17-14-15-22-19-23(39-3)27(41-5)24(20-22)40-4;1-26-18-25-22-21(26)23(31)29(24(32)27(22)2)15-11-9-7-5-4-6-8-10-14-20(30)28-16-12-13-19(28)17-34-33-3;1-16(14-27)23-17(28)12-10-8-6-4-5-7-9-11-13-26-20(29)18-19(22-15-24(18)2)25(3)21(26)30/h19-21H,6-18H2,1-5H3,(H,31,36);18-19H,4-17H2,1-3H3;15-16,27H,4-14H2,1-3H3,(H,23,28)
InChIKeyVDJQHBSKZRQPJB-UHFFFAOYSA-N
MW1470.87 g/mol
LogP7.67
Rot. Bonds45

About 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione

11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione (PubChem CID 54386143) has the molecular formula C75H119N15O15 and a molecular weight of 1470.87 g/mol. Its IUPAC name is 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione.

Molecular Properties

Compound Name11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione
PubChem CID54386143
Molecular FormulaC75H119N15O15
Molecular Weight1470.87 g/mol
Exact Mass1469.90
IUPAC Name11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione
SMILESCC(CO)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC1CCCN1C(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COc1cc(CCCNC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C30H45N5O6.C24H39N5O5.C21H35N5O4/c1-33-21-32-28-26(33)29(37)35(30(38)34(28)2)18-13-11-9-7-6-8-10-12-16-25(36)31-17-14-15-22-19-23(39-3)27(41-5)24(20-22)40-4;1-26-18-25-22-21(26)23(31)29(24(32)27(22)2)15-11-9-7-5-4-6-8-10-14-20(30)28-16-12-13-19(28)17-34-33-3;1-16(14-27)23-17(28)12-10-8-6-4-5-7-9-11-13-26-20(29)18-19(22-15-24(18)2)25(3)21(26)30/h19-21H,6-18H2,1-5H3,(H,31,36);18-19H,4-17H2,1-3H3;15-16,27H,4-14H2,1-3H3,(H,23,28)
InChIKeyVDJQHBSKZRQPJB-UHFFFAOYSA-N
XLogP7.67
TPSA330.35 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds45
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.87
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione with MolForge

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Related Compounds

N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-dodecyl-2-phenylacetamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-dodecyl-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]undecanamide
CID 54282962
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]undecanamide
CID 9893596
1-[10-Hydroxy-11-[(3,4,5-trimethoxyphenyl)methylamino]undecyl]-3,7-dimethylpurine-2,6-dione
CID 21584237
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 22909284
8-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octanamide;3,7-dimethyl-1-octylpurine-2,6-dione
CID 53640622
8-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octanamide
CID 53640624
N-[(2,3-dimethoxyphenyl)methyl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;3,7-dimethyl-1-(11-oxo-11-piperidin-1-ylundecyl)purine-2,6-dione
CID 53655359
10-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]decanamide
CID 53661140
bis(3,7-dimethyl-1-[11-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]undecyl]purine-2,6-dione);1-[11-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]undecyl]-3,7-dimethylpurine-2,6-dione
CID 53778593
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide
CID 53951890
[1-[acetyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-2,4-dihydroxy-3,3-dimethylbutanamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]undecanamide
CID 54107219
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide
CID 54107220

Frequently Asked Questions

What is the IUPAC name of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione?
The IUPAC name of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione (CID 54386143) is 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione.
What is the SMILES notation for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione?
The canonical SMILES for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione is CC(CO)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC1CCCN1C(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COc1cc(CCCNC(=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-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione?
The InChIKey is VDJQHBSKZRQPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O6.C24H39N5O5.C21H35N5O4/c1-33-21-32-28-26(33)29(37)35(30(38)34(28)2)18-13-11-9-7-6-8-10-12-16-25(36)31-17-14-15-22-19-23(39-3)27(41-5)24(20-22)40-4;1-26-18-25-22-21(26)23(31)29(24(32)27(22)2)15-11-9-7-5-4-6-8-10-14-20(30)28-16-12-13-19(28)17-34-33-3;1-16(14-27)23-17(28)12-10-8-6-4-5-7-9-11-13-26-20(29)18-19(22-15-24(18)2)25(3)21(26)30/h19-21H,6-18H2,1-5H3,(H,31,36);18-19H,4-17H2,1-3H3;15-16,27H,4-14H2,1-3H3,(H,23,28).
What are the key properties of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione?
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione has a molecular weight of 1470.87 g/mol, XLogP of 7.67, 45 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione is sourced from PubChem (CID 54386143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).