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

C107H166F3N15O15 — CID 54282962

IUPACN-[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
SMILESCCCCCCCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)C(OC)(c1ccccc1)C(F)(F)F.CCCCCCCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)Cc1ccccc1.COc1cc(CN(C)C(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C40H62F3N5O5.C38H61N5O4.C29H43N5O6/c1-5-6-7-8-9-10-11-14-17-23-28-47(37(51)39(53-4,40(41,42)43)32-25-20-19-21-26-32)30-33(49)27-22-16-13-12-15-18-24-29-48-36(50)34-35(44-31-45(34)2)46(3)38(48)52;1-4-5-6-7-8-9-10-13-16-22-27-42(34(45)29-32-24-19-18-20-25-32)30-33(44)26-21-15-12-11-14-17-23-28-43-37(46)35-36(39-31-40(35)2)41(3)38(43)47;1-31(19-21-17-22(38-4)26(40-6)23(18-21)39-5)24(35)15-13-11-9-7-8-10-12-14-16-34-28(36)25-27(30-20-32(25)2)33(3)29(34)37/h19-21,25-26,31,33,49H,5-18,22-24,27-30H2,1-4H3;18-20,24-25,31,33,44H,4-17,21-23,26-30H2,1-3H3;17-18,20H,7-16,19H2,1-6H3
InChIKeyRSBJCBVKNNBKRP-UHFFFAOYSA-N
MW1959.59 g/mol
LogP18.31
Rot. Bonds67

About 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

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 (PubChem CID 54282962) has the molecular formula C107H166F3N15O15 and a molecular weight of 1959.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID54282962
Molecular FormulaC107H166F3N15O15
Molecular Weight1959.59 g/mol
Exact Mass1958.26
IUPAC NameN-[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
SMILESCCCCCCCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)C(OC)(c1ccccc1)C(F)(F)F.CCCCCCCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)Cc1ccccc1.COc1cc(CN(C)C(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C40H62F3N5O5.C38H61N5O4.C29H43N5O6/c1-5-6-7-8-9-10-11-14-17-23-28-47(37(51)39(53-4,40(41,42)43)32-25-20-19-21-26-32)30-33(49)27-22-16-13-12-15-18-24-29-48-36(50)34-35(44-31-45(34)2)46(3)38(48)52;1-4-5-6-7-8-9-10-13-16-22-27-42(34(45)29-32-24-19-18-20-25-32)30-33(44)26-21-15-12-11-14-17-23-28-43-37(46)35-36(39-31-40(35)2)41(3)38(43)47;1-31(19-21-17-22(38-4)26(40-6)23(18-21)39-5)24(35)15-13-11-9-7-8-10-12-14-16-34-28(36)25-27(30-20-32(25)2)33(3)29(34)37/h19-21,25-26,31,33,49H,5-18,22-24,27-30H2,1-4H3;18-20,24-25,31,33,44H,4-17,21-23,26-30H2,1-3H3;17-18,20H,7-16,19H2,1-6H3
InChIKeyRSBJCBVKNNBKRP-UHFFFAOYSA-N
XLogP18.31
TPSA323.77 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds67
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001959.59
LogP ≤ 518.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

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-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 with MolForge

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Related Compounds

2-[2-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione
CID 150419870
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
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
[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)C(OC)(c1ccccc1)C(F)(F)F.CCCCCCCCCCCCN(CC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)Cc1ccccc1.COc1cc(CN(C)C(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is RSBJCBVKNNBKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62F3N5O5.C38H61N5O4.C29H43N5O6/c1-5-6-7-8-9-10-11-14-17-23-28-47(37(51)39(53-4,40(41,42)43)32-25-20-19-21-26-32)30-33(49)27-22-16-13-12-15-18-24-29-48-36(50)34-35(44-31-45(34)2)46(3)38(48)52;1-4-5-6-7-8-9-10-13-16-22-27-42(34(45)29-32-24-19-18-20-25-32)30-33(44)26-21-15-12-11-14-17-23-28-43-37(46)35-36(39-31-40(35)2)41(3)38(43)47;1-31(19-21-17-22(38-4)26(40-6)23(18-21)39-5)24(35)15-13-11-9-7-8-10-12-14-16-34-28(36)25-27(30-20-32(25)2)33(3)29(34)37/h19-21,25-26,31,33,49H,5-18,22-24,27-30H2,1-4H3;18-20,24-25,31,33,44H,4-17,21-23,26-30H2,1-3H3;17-18,20H,7-16,19H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1959.59 g/mol, XLogP of 18.31, 67 rotatable bonds, 2 hydrogen bond donors, and 27 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-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 is sourced from PubChem (CID 54282962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).