7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

C21H27N5O5 — CID 1048854

IUPAC7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCOc1ccc(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C21H27N5O5/c1-24-18-17(19(28)23-21(24)29)26(20(22-18)25-10-4-3-5-11-25)12-14(27)13-31-16-8-6-15(30-2)7-9-16/h6-9,14,27H,3-5,10-13H2,1-2H3,(H,23,28,29)/t14-/m0/s1
InChIKeyKTNUYWKLBMVQEK-AWEZNQCLSA-N
MW429.48 g/mol
LogP0.86
Rot. Bonds7

About 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 1048854) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID1048854
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCOc1ccc(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C21H27N5O5/c1-24-18-17(19(28)23-21(24)29)26(20(22-18)25-10-4-3-5-11-25)12-14(27)13-31-16-8-6-15(30-2)7-9-16/h6-9,14,27H,3-5,10-13H2,1-2H3,(H,23,28,29)/t14-/m0/s1
InChIKeyKTNUYWKLBMVQEK-AWEZNQCLSA-N
XLogP0.86
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

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
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 16805148
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 1048854) is 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is COc1ccc(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is KTNUYWKLBMVQEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-24-18-17(19(28)23-21(24)29)26(20(22-18)25-10-4-3-5-11-25)12-14(27)13-31-16-8-6-15(30-2)7-9-16/h6-9,14,27H,3-5,10-13H2,1-2H3,(H,23,28,29)/t14-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 429.48 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 1048854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).