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

C23H31N5O4 — CID 16805148

IUPAC8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCCc1cccc(OCC(O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H31N5O4/c1-3-16-9-8-10-18(13-16)32-15-17(29)14-28-19-20(26(2)23(31)25-21(19)30)24-22(28)27-11-6-4-5-7-12-27/h8-10,13,17,29H,3-7,11-12,14-15H2,1-2H3,(H,25,30,31)
InChIKeyAVURKLXJPPRVKU-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.81
Rot. Bonds7

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

8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 16805148) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID16805148
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCCc1cccc(OCC(O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H31N5O4/c1-3-16-9-8-10-18(13-16)32-15-17(29)14-28-19-20(26(2)23(31)25-21(19)30)24-22(28)27-11-6-4-5-7-12-27/h8-10,13,17,29H,3-7,11-12,14-15H2,1-2H3,(H,25,30,31)
InChIKeyAVURKLXJPPRVKU-UHFFFAOYSA-N
XLogP1.81
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805157
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 42504017
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
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)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 7214291
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692599
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (CID 16805148) is 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is CCc1cccc(OCC(O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is AVURKLXJPPRVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-3-16-9-8-10-18(13-16)32-15-17(29)14-28-19-20(26(2)23(31)25-21(19)30)24-22(28)27-11-6-4-5-7-12-27/h8-10,13,17,29H,3-7,11-12,14-15H2,1-2H3,(H,25,30,31).
What are the key properties of 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 441.53 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 16805148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).