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

C20H24IN5O4 — CID 3104090

IUPAC7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)COc1ccc(I)cc1
InChIInChI=1S/C20H24IN5O4/c1-24-17-16(18(28)23-20(24)29)26(19(22-17)25-9-3-2-4-10-25)11-14(27)12-30-15-7-5-13(21)6-8-15/h5-8,14,27H,2-4,9-12H2,1H3,(H,23,28,29)
InChIKeyBCIHRYHLTRORNG-UHFFFAOYSA-N
MW525.35 g/mol
LogP1.46
Rot. Bonds6

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

7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 3104090) has the molecular formula C20H24IN5O4 and a molecular weight of 525.35 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID3104090
Molecular FormulaC20H24IN5O4
Molecular Weight525.35 g/mol
Exact Mass525.09
IUPAC Name7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)COc1ccc(I)cc1
InChIInChI=1S/C20H24IN5O4/c1-24-17-16(18(28)23-20(24)29)26(19(22-17)25-9-3-2-4-10-25)11-14(27)12-30-15-7-5-13(21)6-8-15/h5-8,14,27H,2-4,9-12H2,1H3,(H,23,28,29)
InChIKeyBCIHRYHLTRORNG-UHFFFAOYSA-N
XLogP1.46
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
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-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 3104090) is 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)COc1ccc(I)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is BCIHRYHLTRORNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN5O4/c1-24-17-16(18(28)23-20(24)29)26(19(22-17)25-9-3-2-4-10-25)11-14(27)12-30-15-7-5-13(21)6-8-15/h5-8,14,27H,2-4,9-12H2,1H3,(H,23,28,29).
What are the key properties of 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 525.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3104090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).