7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C23H25N5O4 — CID 3161985

IUPAC7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CC(O)COc1ccc2ccccc2c1
InChIInChI=1S/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-10-4-5-11-27)13-17(29)14-32-18-9-8-15-6-2-3-7-16(15)12-18/h2-3,6-9,12,17,29H,4-5,10-11,13-14H2,1H3,(H,25,30,31)
InChIKeyUJPCDNQFYQFKMQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.62
Rot. Bonds6

About 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 3161985) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID3161985
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CC(O)COc1ccc2ccccc2c1
InChIInChI=1S/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-10-4-5-11-27)13-17(29)14-32-18-9-8-15-6-2-3-7-16(15)12-18/h2-3,6-9,12,17,29H,4-5,10-11,13-14H2,1H3,(H,25,30,31)
InChIKeyUJPCDNQFYQFKMQ-UHFFFAOYSA-N
XLogP1.62
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 98333571
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-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 16805148
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 986982
8-(4-benzylpiperazin-1-yl)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 41435129

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 3161985) is 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CC(O)COc1ccc2ccccc2c1.
What is the InChIKey of 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is UJPCDNQFYQFKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-10-4-5-11-27)13-17(29)14-32-18-9-8-15-6-2-3-7-16(15)12-18/h2-3,6-9,12,17,29H,4-5,10-11,13-14H2,1H3,(H,25,30,31).
What are the key properties of 7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 435.48 g/mol, XLogP of 1.62, 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-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 3161985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).