8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C24H33N5O4 — CID 980683

IUPAC8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1ccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H33N5O4/c1-4-17-9-11-19(12-10-17)33-16-18(30)15-29-20-21(26(2)24(32)27(3)22(20)31)25-23(29)28-13-7-5-6-8-14-28/h9-12,18,30H,4-8,13-16H2,1-3H3/t18-/m0/s1
InChIKeyWRMYMICRDUSVFQ-SFHVURJKSA-N
MW455.56 g/mol
LogP1.82
Rot. Bonds7

About 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 980683) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID980683
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1ccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H33N5O4/c1-4-17-9-11-19(12-10-17)33-16-18(30)15-29-20-21(26(2)24(32)27(3)22(20)31)25-23(29)28-13-7-5-6-8-14-28/h9-12,18,30H,4-8,13-16H2,1-3H3/t18-/m0/s1
InChIKeyWRMYMICRDUSVFQ-SFHVURJKSA-N
XLogP1.82
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41435080
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 1164045
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161997
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 980683) is 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is CCc1ccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WRMYMICRDUSVFQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-4-17-9-11-19(12-10-17)33-16-18(30)15-29-20-21(26(2)24(32)27(3)22(20)31)25-23(29)28-13-7-5-6-8-14-28/h9-12,18,30H,4-8,13-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 455.56 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 980683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).