7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

C23H31N5O4 — CID 41476100

IUPAC7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCc1cccc(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H31N5O4/c1-15-8-10-27(11-9-15)22-24-20-19(21(30)26(4)23(31)25(20)3)28(22)13-17(29)14-32-18-7-5-6-16(2)12-18/h5-7,12,15,17,29H,8-11,13-14H2,1-4H3/t17-/m1/s1
InChIKeyIBBBEHMRFNKUGI-QGZVFWFLSA-N
MW441.53 g/mol
LogP1.42
Rot. Bonds6

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

7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 41476100) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID41476100
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
SMILESCc1cccc(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H31N5O4/c1-15-8-10-27(11-9-15)22-24-20-19(21(30)26(4)23(31)25(20)3)28(22)13-17(29)14-32-18-7-5-6-16(2)12-18/h5-7,12,15,17,29H,8-11,13-14H2,1-4H3/t17-/m1/s1
InChIKeyIBBBEHMRFNKUGI-QGZVFWFLSA-N
XLogP1.42
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 16805284
8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3159091
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41435080
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40537562
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980683
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3824047
8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
8-(4-ethylpiperazin-1-yl)-7-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 91901326

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione (CID 41476100) is 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is Cc1cccc(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is IBBBEHMRFNKUGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-15-8-10-27(11-9-15)22-24-20-19(21(30)26(4)23(31)25(20)3)28(22)13-17(29)14-32-18-7-5-6-16(2)12-18/h5-7,12,15,17,29H,8-11,13-14H2,1-4H3/t17-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione?
7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 441.53 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 41476100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).