7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

C22H29N5O5 — CID 91901273

IUPAC7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H29N5O5/c1-14-8-10-26(11-9-14)21-23-19-18(20(29)24-22(30)25(19)2)27(21)12-15(28)13-32-17-6-4-16(31-3)5-7-17/h4-7,14-15,28H,8-13H2,1-3H3,(H,24,29,30)
InChIKeyZLUNFLJDJDKODU-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.11
Rot. Bonds7

About 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 91901273) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID91901273
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H29N5O5/c1-14-8-10-26(11-9-14)21-23-19-18(20(29)24-22(30)25(19)2)27(21)12-15(28)13-32-17-6-4-16(31-3)5-7-17/h4-7,14-15,28H,8-13H2,1-3H3,(H,24,29,30)
InChIKeyZLUNFLJDJDKODU-UHFFFAOYSA-N
XLogP1.11
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
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-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692599
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
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
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 98333571
8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 5181451

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 91901273) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is COc1ccc(OCC(O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is ZLUNFLJDJDKODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-14-8-10-26(11-9-14)21-23-19-18(20(29)24-22(30)25(19)2)27(21)12-15(28)13-32-17-6-4-16(31-3)5-7-17/h4-7,14-15,28H,8-13H2,1-3H3,(H,24,29,30).
What are the key properties of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 443.50 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 91901273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).